CID 3078543

121635-55-0

Structural Information

Molecular Formula
C20H22N2O3
SMILES
CCOC(=O)C1CC(N(C2=CC=CC=C2N1)C(=O)C3=CC=CC=C3)C
InChI
InChI=1S/C20H22N2O3/c1-3-25-20(24)17-13-14(2)22(18-12-8-7-11-16(18)21-17)19(23)15-9-5-4-6-10-15/h4-12,14,17,21H,3,13H2,1-2H3
InChIKey
IPMGWPYQRAZFPN-UHFFFAOYSA-N
Compound name
ethyl 5-benzoyl-4-methyl-1,2,3,4-tetrahydro-1,5-benzodiazepine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.16306 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.17034 179.1
[M+Na]+ 361.15228 183.7
[M-H]- 337.15578 183.4
[M+NH4]+ 356.19688 189.4
[M+K]+ 377.12622 183.8
[M+H-H2O]+ 321.16032 170.5
[M+HCOO]- 383.16126 193.0
[M+CH3COO]- 397.17691 209.8
[M+Na-2H]- 359.13773 180.3
[M]+ 338.16251 175.1
[M]- 338.16361 175.1
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

No patent data available for this compound.