CID 475602

162931-18-2

Structural Information

Molecular Formula

C₁₃H₁₇ClN₂O

SMILES

CCCN1CC2=C(C=CC(=C2)Cl)NC(=O)C1C

InChI

InChI=1S/C13H17ClN2O/c1-3-6-16-8-10-7-11(14)4-5-12(10)15-13(17)9(16)2/h4-5,7,9H,3,6,8H2,1-2H3,(H,15,17)

InChIKey

LUJARFXHNNQWRJ-UHFFFAOYSA-N

Compound name

7-chloro-3-methyl-4-propyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 252.10294 Da
Monoisotopic Mass: 2.7
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]+	253.110216	153.0
[M+Na]+	275.092158	161.8
[M-H]-	251.095664	154.5
[M+NH4]+	270.136763	168.6
[M+K]+	291.066098	160.4
[M+H-H2O]+	235.100200	146.0
[M+HCOO]-	297.101141	164.9
[M+CH3COO]-	311.116791	194.8
[M+Na-2H]-	273.077606	156.5
[M]+	252.10239142	150.6
[M]-	252.10348858	150.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.