CID 389481

Nsc685702

Structural Information

Molecular Formula
C14H12ClN3O
SMILES
C1C2=C(C=CC(=N2)Cl)NC(=O)CN1C3=CC=CC=C3
InChI
InChI=1S/C14H12ClN3O/c15-13-7-6-11-12(16-13)8-18(9-14(19)17-11)10-4-2-1-3-5-10/h1-7H,8-9H2,(H,17,19)
InChIKey
UIMFDGQHKCEHDZ-UHFFFAOYSA-N
Compound name
7-chloro-4-phenyl-3,5-dihydro-1H-pyrido[3,2-e][1,4]diazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

273.0669 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.07418 159.4
[M+Na]+ 296.05612 168.5
[M-H]- 272.05962 162.4
[M+NH4]+ 291.10072 172.1
[M+K]+ 312.03006 166.0
[M+H-H2O]+ 256.06416 149.7
[M+HCOO]- 318.06510 171.0
[M+CH3COO]- 332.08075 169.6
[M+Na-2H]- 294.04157 165.1
[M]+ 273.06635 155.1
[M]- 273.06745 155.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.