CID 21817691

20927-54-2

Structural Information

Molecular Formula

C₁₆H₁₁ClN₂O₂

SMILES

CN1C2=C(C=C(C=C2)Cl)C(=NC(=O)C1=O)C3=CC=CC=C3

InChI

InChI=1S/C16H11ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9H,1H3

InChIKey

VSALAFOSJBZZFM-UHFFFAOYSA-N

Compound name

7-chloro-1-methyl-5-phenyl-1,4-benzodiazepine-2,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 298.0509 Da
Monoisotopic Mass: 3.1
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]+	299.058176	163.4
[M+Na]+	321.040118	176.8
[M-H]-	297.043624	170.7
[M+NH4]+	316.084723	178.0
[M+K]+	337.014058	175.1
[M+H-H2O]+	281.048160	155.4
[M+HCOO]-	343.049101	181.4
[M+CH3COO]-	357.064751	176.3
[M+Na-2H]-	319.025566	170.0
[M]+	298.05035142	166.6
[M]-	298.05144858	166.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe