CID 110682

Ethyl 7-chloro-2,3-dihydro-2-oxo-5-phenyl-1h-1,4-benzodiazepine-3-carboxylate

Structural Information

Molecular Formula
C18H15ClN2O3
SMILES
CCOC(=O)C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3
InChI
InChI=1S/C18H15ClN2O3/c1-2-24-18(23)16-17(22)20-14-9-8-12(19)10-13(14)15(21-16)11-6-4-3-5-7-11/h3-10,16H,2H2,1H3,(H,20,22)
InChIKey
DTKOQJNQMOCKQU-UHFFFAOYSA-N
Compound name
ethyl 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

342.07712 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.08440 175.4
[M+Na]+ 365.06634 184.4
[M-H]- 341.06984 180.3
[M+NH4]+ 360.11094 187.0
[M+K]+ 381.04028 183.0
[M+H-H2O]+ 325.07438 167.0
[M+HCOO]- 387.07532 188.1
[M+CH3COO]- 401.09097 185.4
[M+Na-2H]- 363.05179 178.7
[M]+ 342.07657 175.3
[M]- 342.07767 175.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe