PubChemLite - 2-[[4-[[2-[[5-bromo-4-(4-ethyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-benzoyl]amino]acetic acid (C25H21BrClN5O4S)

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(=O)O)Cl

InChI

InChI=1S/C25H21BrClN5O4S/c1-2-14-8-10-20(17-6-4-3-5-16(14)17)32-24(26)30-31-25(32)37-13-21(33)29-19-9-7-15(11-18(19)27)23(36)28-12-22(34)35/h3-11H,2,12-13H2,1H3,(H,28,36)(H,29,33)(H,34,35)

InChIKey

LPGZCNPXTWLDRJ-UHFFFAOYSA-N

Compound name

2-[[4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoyl]amino]acetic acid

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]+	602.02588	215.9
[M+Na]+	624.00782	225.9
[M-H]-	600.01132	224.7
[M+NH4]+	619.05242	222.0
[M+K]+	639.98176	211.5
[M+H-H2O]+	584.01586	213.1
[M+HCOO]-	646.01680	223.5
[M+CH3COO]-	660.03245	250.5
[M+Na-2H]-	621.99327	216.8
[M]+	601.01805	241.8
[M]-	601.01915	241.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.02588

215.9

[M+Na]+

624.00782

225.9

[M-H]-

600.01132

224.7

[M+NH4]+

619.05242

222.0

[M+K]+

639.98176

211.5

[M+H-H2O]+

584.01586

213.1

[M+HCOO]-

646.01680

223.5

[M+CH3COO]-

660.03245

250.5

[M+Na-2H]-

621.99327

216.8

[M]+

601.01805

241.8

[M]-

601.01915

241.8

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

2-[[4-[[2-[[5-bromo-4-(4-ethyl-1-naphthyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-benzoyl]amino]acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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