PubChemLite - 4-[[2-[[5-bromo-4-(4-ethyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-n-(cyclohexylmethyl)benzamide (C30H31BrClN5O2S)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C2=CC=CC=C12)N3C(=NN=C3Br)SCC(=O)NC4=C(C=C(C=C4)C(=O)NCC5CCCCC5)Cl

InChI

InChI=1S/C30H31BrClN5O2S/c1-2-20-13-15-26(23-11-7-6-10-22(20)23)37-29(31)35-36-30(37)40-18-27(38)34-25-14-12-21(16-24(25)32)28(39)33-17-19-8-4-3-5-9-19/h6-7,10-16,19H,2-5,8-9,17-18H2,1H3,(H,33,39)(H,34,38)

InChIKey

WIDCATXOBBKJAF-UHFFFAOYSA-N

Compound name

4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-N-(cyclohexylmethyl)benzamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	640.11434	231.2
[M+Na]+	662.09628	238.8
[M-H]-	638.09978	242.2
[M+NH4]+	657.14088	236.2
[M+K]+	678.07022	223.7
[M+H-H2O]+	622.10432	227.2
[M+HCOO]-	684.10526	236.5
[M+CH3COO]-	698.12091	238.1
[M+Na-2H]-	660.08173	229.9
[M]+	639.10651	252.8
[M]-	639.10761	252.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

640.11434

231.2

[M+Na]+

662.09628

238.8

[M-H]-

638.09978

242.2

[M+NH4]+

657.14088

236.2

[M+K]+

678.07022

223.7

[M+H-H2O]+

622.10432

227.2

[M+HCOO]-

684.10526

236.5

[M+CH3COO]-

698.12091

238.1

[M+Na-2H]-

660.08173

229.9

[M]+

639.10651

252.8

[M]-

639.10761

252.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-[[2-[[5-bromo-4-(4-ethyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-n-(cyclohexylmethyl)benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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