CID 23512784

4,5,6,7-tetrahydro-1h-1,3-benzodiazole-4-carboxylic acid

Structural Information

Molecular Formula
C8H10N2O2
SMILES
C1CC(C2=C(C1)NC=N2)C(=O)O
InChI
InChI=1S/C8H10N2O2/c11-8(12)5-2-1-3-6-7(5)10-4-9-6/h4-5H,1-3H2,(H,9,10)(H,11,12)
InChIKey
QHDJNTMMLRRWHA-UHFFFAOYSA-N
Compound name
4,5,6,7-tetrahydro-1H-benzimidazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

166.07423 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.081506 134.4
[M+Na]+ 189.063448 141.6
[M-H]- 165.066954 133.3
[M+NH4]+ 184.108053 153.6
[M+K]+ 205.037388 138.7
[M+H-H2O]+ 149.071490 128.1
[M+HCOO]- 211.072431 151.1
[M+CH3COO]- 225.088081 171.8
[M+Na-2H]- 187.048896 138.9
[M]+ 166.07368142 129.9
[M]- 166.07477858 129.9
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

patents stripe