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

2
Patents

206.06914 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.07642 140.7
[M+Na]+ 229.05836 146.4
[M-H]- 205.06186 139.9
[M+NH4]+ 224.10296 154.8
[M+K]+ 245.03230 147.0
[M+H-H2O]+ 189.06640 134.2
[M+HCOO]- 251.06734 154.6
[M+CH3COO]- 265.08299 180.1
[M+Na-2H]- 227.04381 145.5
[M]+ 206.06859 132.8
[M]- 206.06969 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