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]+ 167.08151 134.4
[M+Na]+ 189.06345 141.6
[M-H]- 165.06695 133.3
[M+NH4]+ 184.10805 153.6
[M+K]+ 205.03739 138.7
[M+H-H2O]+ 149.07149 128.1
[M+HCOO]- 211.07243 151.1
[M+CH3COO]- 225.08808 171.8
[M+Na-2H]- 187.04890 138.9
[M]+ 166.07368 129.9
[M]- 166.07478 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