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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	274.074176	159.4
[M+Na]+	296.056118	168.5
[M-H]-	272.059624	162.4
[M+NH4]+	291.100723	172.1
[M+K]+	312.030058	166.0
[M+H-H2O]+	256.064160	149.7
[M+HCOO]-	318.065101	171.0
[M+CH3COO]-	332.080751	169.6
[M+Na-2H]-	294.041566	165.1
[M]+	273.06635142	155.1
[M]-	273.06744858	155.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.