CID 43142325

4-oxo-2,3,4,5-tetrahydro-1h-1,5-benzodiazepine-7-carboxylic acid

Structural Information

Molecular Formula
C10H10N2O3
SMILES
C1CNC2=C(C=C(C=C2)C(=O)O)NC1=O
InChI
InChI=1S/C10H10N2O3/c13-9-3-4-11-7-2-1-6(10(14)15)5-8(7)12-9/h1-2,5,11H,3-4H2,(H,12,13)(H,14,15)
InChIKey
RVEFJTNHWHRSDO-UHFFFAOYSA-N
Compound name
4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

206.06914 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.076416 140.7
[M+Na]+ 229.058358 146.4
[M-H]- 205.061864 139.9
[M+NH4]+ 224.102963 154.8
[M+K]+ 245.032298 147.0
[M+H-H2O]+ 189.066400 134.2
[M+HCOO]- 251.067341 154.6
[M+CH3COO]- 265.082991 180.1
[M+Na-2H]- 227.043806 145.5
[M]+ 206.06859142 132.8
[M]- 206.06968858 132.8
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