CID 38731

40967-03-1

Structural Information

Molecular Formula

C₁₉H₁₉ClN₂O₄

SMILES

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

InChI

InChI=1S/C19H19ClN2O4/c1-22-16-8-7-13(20)9-15(16)17(12-5-3-2-4-6-12)21-18(19(22)25)26-11-14(24)10-23/h2-9,14,18,23-24H,10-11H2,1H3

InChIKey

UINFKULKHSCUPP-UHFFFAOYSA-N

Compound name

7-chloro-3-(2,3-dihydroxypropoxy)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 374.10333 Da
Monoisotopic Mass: 1.4
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]+	375.110606	183.3
[M+Na]+	397.092548	191.5
[M-H]-	373.096054	187.1
[M+NH4]+	392.137153	193.1
[M+K]+	413.066488	191.0
[M+H-H2O]+	357.100590	174.9
[M+HCOO]-	419.101531	194.2
[M+CH3COO]-	433.117181	213.4
[M+Na-2H]-	395.077996	185.1
[M]+	374.10278142	184.2
[M]-	374.10387858	184.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.