CID 55761

87896-34-2

Structural Information

Molecular Formula
C17H18N2O2
SMILES
COC(=O)C1CC(NC2=CC=CC=C2N1)C3=CC=CC=C3
InChI
InChI=1S/C17H18N2O2/c1-21-17(20)16-11-15(12-7-3-2-4-8-12)18-13-9-5-6-10-14(13)19-16/h2-10,15-16,18-19H,11H2,1H3
InChIKey
NAQZJNAMQOBDQN-UHFFFAOYSA-N
Compound name
methyl 2-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.13684 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.14412 166.0
[M+Na]+ 305.12606 177.1
[M+NH4]+ 300.17066 172.5
[M+K]+ 321.10000 171.7
[M-H]- 281.12956 168.2
[M+Na-2H]- 303.11151 172.1
[M]+ 282.13629 168.1
[M]- 282.13739 168.1
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

No patent data available for this compound.