CID 55760

87896-33-1

Structural Information

Molecular Formula
C16H16N2O2
SMILES
C1C(NC2=CC=CC=C2NC1C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C16H16N2O2/c19-16(20)15-10-14(11-6-2-1-3-7-11)17-12-8-4-5-9-13(12)18-15/h1-9,14-15,17-18H,10H2,(H,19,20)
InChIKey
JYZRQQSGHSJTTK-UHFFFAOYSA-N
Compound name
2-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
Patents

268.1212 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.128476 161.1
[M+Na]+ 291.110418 165.7
[M-H]- 267.113924 162.9
[M+NH4]+ 286.155023 172.6
[M+K]+ 307.084358 164.2
[M+H-H2O]+ 251.118460 153.4
[M+HCOO]- 313.119401 174.1
[M+CH3COO]- 327.135051 169.7
[M+Na-2H]- 289.095866 165.1
[M]+ 268.12065142 152.1
[M]- 268.12174858 152.1
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