CID 13285518

91067-27-5

Structural Information

Molecular Formula
C25H23ClN4O4S
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.11285 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.12013 216.9
[M+Na]+ 533.10207 224.6
[M-H]- 509.10557 223.3
[M+NH4]+ 528.14667 222.9
[M+K]+ 549.07601 216.2
[M+H-H2O]+ 493.11011 208.3
[M+HCOO]- 555.11105 226.9
[M+CH3COO]- 569.12670 223.9
[M+Na-2H]- 531.08752 216.0
[M]+ 510.11230 223.8
[M]- 510.11340 223.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.