CID 3049957

1h-1,4-benzodiazepine-3-carboxylic acid, 2,3-dihydro-7-chloro-5-(2-chlorophenyl)-1-((methylamino)carbonyl)-2-oxo-, ethyl ester

Structural Information

Molecular Formula
C20H17Cl2N3O4
SMILES
CCOC(=O)C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3Cl)C(=O)NC
InChI
InChI=1S/C20H17Cl2N3O4/c1-3-29-19(27)17-18(26)25(20(28)23-2)15-9-8-11(21)10-13(15)16(24-17)12-6-4-5-7-14(12)22/h4-10,17H,3H2,1-2H3,(H,23,28)
InChIKey
RTZSMQBQAQYSFK-UHFFFAOYSA-N
Compound name
ethyl 7-chloro-5-(2-chlorophenyl)-1-(methylcarbamoyl)-2-oxo-3H-1,4-benzodiazepine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

433.0596 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.06688 194.4
[M+Na]+ 456.04882 204.7
[M-H]- 432.05232 200.3
[M+NH4]+ 451.09342 204.0
[M+K]+ 472.02276 204.5
[M+H-H2O]+ 416.05686 185.4
[M+HCOO]- 478.05780 203.7
[M+CH3COO]- 492.07345 227.8
[M+Na-2H]- 454.03427 194.9
[M]+ 433.05905 198.1
[M]- 433.06015 198.1
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

patents stripe