CID 56168

Benzoic acid, 4,4'-((5-chloro-2-thioxo-1h-benzimidazole-1,3(2h)-diyl)bis(methyleneimino)bis-

Structural Information

Molecular Formula
C23H19ClN4O4S
SMILES
C1=CC(=CC=C1C(=O)O)NCN2C3=C(C=C(C=C3)Cl)N(C2=S)CNC4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C23H19ClN4O4S/c24-16-5-10-19-20(11-16)28(13-26-18-8-3-15(4-9-18)22(31)32)23(33)27(19)12-25-17-6-1-14(2-7-17)21(29)30/h1-11,25-26H,12-13H2,(H,29,30)(H,31,32)
InChIKey
YOXUTDVGGRHXIK-UHFFFAOYSA-N
Compound name
4-[[3-[(4-carboxyanilino)methyl]-5-chloro-2-sulfanylidenebenzimidazol-1-yl]methylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.08154 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.08882 208.8
[M+Na]+ 505.07076 217.5
[M-H]- 481.07426 215.7
[M+NH4]+ 500.11536 216.0
[M+K]+ 521.04470 209.4
[M+H-H2O]+ 465.07880 200.6
[M+HCOO]- 527.07974 219.6
[M+CH3COO]- 541.09539 216.7
[M+Na-2H]- 503.05621 208.8
[M]+ 482.08099 215.1
[M]- 482.08209 215.1
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.