CID 3071400

Ethyl 2,3,4,5,-tetrahydro-2-methyl-4-phenyl-1h-1,5-benzodiazepine-2-carboxylate

Structural Information

Molecular Formula
C19H22N2O2
SMILES
CCOC(=O)C1(CC(NC2=CC=CC=C2N1)C3=CC=CC=C3)C
InChI
InChI=1S/C19H22N2O2/c1-3-23-18(22)19(2)13-17(14-9-5-4-6-10-14)20-15-11-7-8-12-16(15)21-19/h4-12,17,20-21H,3,13H2,1-2H3
InChIKey
DIUVBXJWPFHZQJ-UHFFFAOYSA-N
Compound name
ethyl 4-methyl-2-phenyl-1,2,3,5-tetrahydro-1,5-benzodiazepine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.16812 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.17540 175.1
[M+Na]+ 333.15734 179.9
[M-H]- 309.16084 178.0
[M+NH4]+ 328.20194 187.6
[M+K]+ 349.13128 178.2
[M+H-H2O]+ 293.16538 166.5
[M+HCOO]- 355.16632 188.4
[M+CH3COO]- 369.18197 183.4
[M+Na-2H]- 331.14279 178.7
[M]+ 310.16757 168.8
[M]- 310.16867 168.8
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

No patent data available for this compound.