CID 5279393

Schembl643552

Structural Information

Molecular Formula
C27H21ClN4O2
SMILES
C1=CC=C(C=C1)C2(C3=CC=CC=C3NC(=O)C(N2)NC(=O)C4=CC=NC=C4)C5=CC(=CC=C5)Cl
InChI
InChI=1S/C27H21ClN4O2/c28-21-10-6-9-20(17-21)27(19-7-2-1-3-8-19)22-11-4-5-12-23(22)30-26(34)24(32-27)31-25(33)18-13-15-29-16-14-18/h1-17,24,32H,(H,30,34)(H,31,33)
InChIKey
DYSXCPVTFDNCCX-UHFFFAOYSA-N
Compound name
N-[5-(3-chlorophenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

468.1353 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.14258 216.5
[M+Na]+ 491.12452 223.4
[M-H]- 467.12802 223.7
[M+NH4]+ 486.16912 221.4
[M+K]+ 507.09846 218.4
[M+H-H2O]+ 451.13256 203.2
[M+HCOO]- 513.13350 225.1
[M+CH3COO]- 527.14915 222.0
[M+Na-2H]- 489.10997 219.5
[M]+ 468.13475 210.3
[M]- 468.13585 210.3
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.