CID 20090

7-chloro-1,3-dihydro-5-phenyl-1-(2-(1-piperazinyl)ethyl)-2h-1,4-benzodiazepin-2-one dimaleate

Structural Information

Molecular Formula
C21H23ClN4O
SMILES
C1CN(CCN1)CCN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C21H23ClN4O/c22-17-6-7-19-18(14-17)21(16-4-2-1-3-5-16)24-15-20(27)26(19)13-12-25-10-8-23-9-11-25/h1-7,14,23H,8-13,15H2
InChIKey
LBRXQXJNGRTKLW-UHFFFAOYSA-N
Compound name
7-chloro-5-phenyl-1-(2-piperazin-1-ylethyl)-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.15604 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.16332 193.9
[M+Na]+ 405.14526 200.4
[M-H]- 381.14876 197.2
[M+NH4]+ 400.18986 200.4
[M+K]+ 421.11920 195.9
[M+H-H2O]+ 365.15330 180.4
[M+HCOO]- 427.15424 200.1
[M+CH3COO]- 441.16989 200.3
[M+Na-2H]- 403.13071 195.3
[M]+ 382.15549 187.4
[M]- 382.15659 187.4
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.