CID 7023591

10351-75-4

Structural Information

Molecular Formula
C9H6N2O4
SMILES
C1=C(C(=CC2=C1NC=N2)C(=O)O)C(=O)O
InChI
InChI=1S/C9H6N2O4/c12-8(13)4-1-6-7(11-3-10-6)2-5(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKey
PIPQOFRJDBZPFR-UHFFFAOYSA-N
Compound name
1H-benzimidazole-5,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

584
Patents

206.03276 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.040036 139.5
[M+Na]+ 229.021978 149.4
[M-H]- 205.025484 138.6
[M+NH4]+ 224.066583 156.5
[M+K]+ 244.995918 145.9
[M+H-H2O]+ 189.030020 133.4
[M+HCOO]- 251.030961 158.2
[M+CH3COO]- 265.046611 177.2
[M+Na-2H]- 227.007426 144.2
[M]+ 206.03221142 139.7
[M]- 206.03330858 139.7
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

patents stripe