CID 5279386

Schembl643212

Structural Information

Molecular Formula
C21H21ClN4O2
SMILES
C1CCN(CC1)C(=O)NC2C(=O)NC3=C(C=C(C=C3)Cl)C(=N2)C4=CC=CC=C4
InChI
InChI=1S/C21H21ClN4O2/c22-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)24-19(20(27)23-17)25-21(28)26-11-5-2-6-12-26/h1,3-4,7-10,13,19H,2,5-6,11-12H2,(H,23,27)(H,25,28)
InChIKey
QMODITSWHRQMDZ-UHFFFAOYSA-N
Compound name
N-(7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)piperidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

396.1353 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.14258 195.2
[M+Na]+ 419.12452 200.8
[M-H]- 395.12802 200.3
[M+NH4]+ 414.16912 202.2
[M+K]+ 435.09846 197.9
[M+H-H2O]+ 379.13256 183.3
[M+HCOO]- 441.13350 203.4
[M+CH3COO]- 455.14915 201.8
[M+Na-2H]- 417.10997 196.5
[M]+ 396.13475 188.0
[M]- 396.13585 188.0
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