CID 56843475

92911-28-9

Structural Information

Molecular Formula
C21H23ClN2O3
SMILES
CCOC(=O)C1(CC(N(C2=CC=CC=C2N1)C(=O)CCl)C3=CC=CC=C3)C
InChI
InChI=1S/C21H23ClN2O3/c1-3-27-20(26)21(2)13-18(15-9-5-4-6-10-15)24(19(25)14-22)17-12-8-7-11-16(17)23-21/h4-12,18,23H,3,13-14H2,1-2H3
InChIKey
CABDJAZCFNENKA-UHFFFAOYSA-N
Compound name
ethyl 5-(2-chloroacetyl)-2-methyl-4-phenyl-3,4-dihydro-1H-1,5-benzodiazepine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.1397 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.14698 188.1
[M+Na]+ 409.12892 194.8
[M-H]- 385.13242 192.2
[M+NH4]+ 404.17352 199.5
[M+K]+ 425.10286 193.1
[M+H-H2O]+ 369.13696 179.2
[M+HCOO]- 431.13790 197.6
[M+CH3COO]- 445.15355 215.4
[M+Na-2H]- 407.11437 189.7
[M]+ 386.13915 186.8
[M]- 386.14025 186.8
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.