CID 1211926

70553-62-7

Structural Information

Molecular Formula
C22H14N4O4
SMILES
C1=CC(=CC(=C1)C2=NC3=C(N2)C=C(C=C3)C(=O)O)C4=NC5=C(N4)C=C(C=C5)C(=O)O
InChI
InChI=1S/C22H14N4O4/c27-21(28)13-4-6-15-17(9-13)25-19(23-15)11-2-1-3-12(8-11)20-24-16-7-5-14(22(29)30)10-18(16)26-20/h1-10H,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
InChIKey
TYWUMOFNWPUZTE-UHFFFAOYSA-N
Compound name
2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

398.1015 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.108776 189.9
[M+Na]+ 421.090718 199.8
[M-H]- 397.094224 194.2
[M+NH4]+ 416.135323 197.9
[M+K]+ 437.064658 192.0
[M+H-H2O]+ 381.098760 181.0
[M+HCOO]- 443.099701 204.2
[M+CH3COO]- 457.115351 198.5
[M+Na-2H]- 419.076166 191.0
[M]+ 398.10095142 191.2
[M]- 398.10204858 191.2
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

patents stripe