CID 56843434

92911-27-8

Structural Information

Molecular Formula
C21H24N2O3
SMILES
CCOC(=O)C1(CC(N(C2=CC=CC=C2N1)C(=O)C)C3=CC=CC=C3)C
InChI
InChI=1S/C21H24N2O3/c1-4-26-20(25)21(3)14-19(16-10-6-5-7-11-16)23(15(2)24)18-13-9-8-12-17(18)22-21/h5-13,19,22H,4,14H2,1-3H3
InChIKey
YAIHLIZPJPSEDX-UHFFFAOYSA-N
Compound name
ethyl 5-acetyl-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

352.17868 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.185956 183.9
[M+Na]+ 375.167898 189.1
[M-H]- 351.171404 188.3
[M+NH4]+ 370.212503 195.6
[M+K]+ 391.141838 188.8
[M+H-H2O]+ 335.175940 175.2
[M+HCOO]- 397.176881 197.5
[M+CH3COO]- 411.192531 212.1
[M+Na-2H]- 373.153346 185.6
[M]+ 352.17813142 180.5
[M]- 352.17922858 180.5
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.