PubChemLite - Schembl1719377 (C23H18BrClN4O3S)

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)O)Cl

InChI

InChI=1S/C23H18BrClN4O3S/c1-2-13-8-10-19(16-6-4-3-5-15(13)16)29-22(24)27-28-23(29)33-12-20(30)26-18-9-7-14(21(31)32)11-17(18)25/h3-11H,2,12H2,1H3,(H,26,30)(H,31,32)

InChIKey

MCLGMHYSGGTIME-UHFFFAOYSA-N

Compound name

4-[[2-[[5-bromo-4-(4-ethylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorobenzoic 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]+	545.00441	205.4
[M+Na]+	566.98635	218.1
[M-H]-	542.98985	214.7
[M+NH4]+	562.03095	214.5
[M+K]+	582.96029	203.2
[M+H-H2O]+	526.99439	203.5
[M+HCOO]-	588.99533	213.5
[M+CH3COO]-	603.01098	215.7
[M+Na-2H]-	564.97180	206.5
[M]+	543.99658	231.5
[M]-	543.99768	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.00441

205.4

[M+Na]+

566.98635

218.1

[M-H]-

542.98985

214.7

[M+NH4]+

562.03095

214.5

[M+K]+

582.96029

203.2

[M+H-H2O]+

526.99439

203.5

[M+HCOO]-

588.99533

213.5

[M+CH3COO]-

603.01098

215.7

[M+Na-2H]-

564.97180

206.5

[M]+

543.99658

231.5

[M]-

543.99768

231.5

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

Schembl1719377

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe