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 165.2
[M+Na]+ 305.12606 169.8
[M-H]- 281.12956 168.1
[M+NH4]+ 300.17066 176.8
[M+K]+ 321.10000 168.8
[M+H-H2O]+ 265.13410 157.0
[M+HCOO]- 327.13504 179.2
[M+CH3COO]- 341.15069 174.0
[M+Na-2H]- 303.11151 169.1
[M]+ 282.13629 158.1
[M]- 282.13739 158.1
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.