PubChemLite - 4-[[2-[[5-bromo-4-(4-ethyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-n-(2-hydroxypropyl)benzamide (C26H25BrClN5O3S)

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)NCC(C)O)Cl

InChI

InChI=1S/C26H25BrClN5O3S/c1-3-16-9-11-22(19-7-5-4-6-18(16)19)33-25(27)31-32-26(33)37-14-23(35)30-21-10-8-17(12-20(21)28)24(36)29-13-15(2)34/h4-12,15,34H,3,13-14H2,1-2H3,(H,29,36)(H,30,35)

InChIKey

ULGUHVOMAPUVRG-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-(2-hydroxypropyl)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]+	602.06228	218.9
[M+Na]+	624.04422	228.7
[M-H]-	600.04772	227.5
[M+NH4]+	619.08882	225.2
[M+K]+	640.01816	213.9
[M+H-H2O]+	584.05226	216.0
[M+HCOO]-	646.05320	225.9
[M+CH3COO]-	660.06885	227.2
[M+Na-2H]-	622.02967	219.0
[M]+	601.05445	244.6
[M]-	601.05555	244.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.06228

218.9

[M+Na]+

624.04422

228.7

[M-H]-

600.04772

227.5

[M+NH4]+

619.08882

225.2

[M+K]+

640.01816

213.9

[M+H-H2O]+

584.05226

216.0

[M+HCOO]-

646.05320

225.9

[M+CH3COO]-

660.06885

227.2

[M+Na-2H]-

622.02967

219.0

[M]+

601.05445

244.6

[M]-

601.05555

244.6

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-(2-hydroxypropyl)benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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