CID 2171527

Chembl193927

Structural Information

Molecular Formula
C19H17N3O6S
SMILES
CCOC1=CC2=C(C=C1)N=C(N2)SCC(=O)NC3=CC(=CC(=C3)C(=O)O)C(=O)O
InChI
InChI=1S/C19H17N3O6S/c1-2-28-13-3-4-14-15(8-13)22-19(21-14)29-9-16(23)20-12-6-10(17(24)25)5-11(7-12)18(26)27/h3-8H,2,9H2,1H3,(H,20,23)(H,21,22)(H,24,25)(H,26,27)
InChIKey
OPGWEOREFQXOJL-UHFFFAOYSA-N
Compound name
5-[[2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

415.0838 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.09108 192.6
[M+Na]+ 438.07302 199.1
[M-H]- 414.07652 194.5
[M+NH4]+ 433.11762 200.8
[M+K]+ 454.04696 194.2
[M+H-H2O]+ 398.08106 184.9
[M+HCOO]- 460.08200 204.7
[M+CH3COO]- 474.09765 218.9
[M+Na-2H]- 436.05847 191.9
[M]+ 415.08325 197.7
[M]- 415.08435 197.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.