91067-27-5 (C25H23ClN4O4S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CC(=O)O)NCN2C3=C(C=C(C=C3)Cl)N(C2=S)CNC4=CC=C(C=C4)CC(=O)O

InChI

InChI=1S/C25H23ClN4O4S/c26-18-5-10-21-22(13-18)30(15-28-20-8-3-17(4-9-20)12-24(33)34)25(35)29(21)14-27-19-6-1-16(2-7-19)11-23(31)32/h1-10,13,27-28H,11-12,14-15H2,(H,31,32)(H,33,34)

InChIKey

GWFMWHBIWJICNN-UHFFFAOYSA-N

Compound name

2-[4-[[3-[[4-(carboxymethyl)anilino]methyl]-5-chloro-2-sulfanylidenebenzimidazol-1-yl]methylamino]phenyl]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]+	511.120126	216.9
[M+Na]+	533.102068	224.6
[M-H]-	509.105574	223.3
[M+NH4]+	528.146673	222.9
[M+K]+	549.076008	216.2
[M+H-H2O]+	493.110110	208.3
[M+HCOO]-	555.111051	226.9
[M+CH3COO]-	569.126701	223.9
[M+Na-2H]-	531.087516	216.0
[M]+	510.11230142	223.8
[M]-	510.11339858	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.120126

216.9

[M+Na]+

533.102068

224.6

[M-H]-

509.105574

223.3

[M+NH4]+

528.146673

222.9

[M+K]+

549.076008

216.2

[M+H-H2O]+

493.110110

208.3

[M+HCOO]-

555.111051

226.9

[M+CH3COO]-

569.126701

223.9

[M+Na-2H]-

531.087516

216.0

[M]+

510.11230142

223.8

[M]-

510.11339858

223.8

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

91067-27-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe