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

0
Patents

268.1212 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.12848 161.6
[M+Na]+ 291.11042 172.4
[M+NH4]+ 286.15502 168.0
[M+K]+ 307.08436 167.6
[M-H]- 267.11392 163.5
[M+Na-2H]- 289.09587 167.5
[M]+ 268.12065 163.5
[M]- 268.12175 163.5
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

No patent data available for this compound.