CID 135760552

1789-33-9

Structural Information

Molecular Formula

C₁₅H₁₇ClN₂O

SMILES

C1CCC(CC1)C2=NCC(=O)NC3=C2C=C(C=C3)Cl

InChI

InChI=1S/C15H17ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h6-8,10H,1-5,9H2,(H,18,19)

InChIKey

PSLXVIRZPPLZRY-UHFFFAOYSA-N

Compound name

7-chloro-5-cyclohexyl-1,3-dihydro-1,4-benzodiazepin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 276.10294 Da
Monoisotopic Mass: 3.4
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]+	277.11022	161.6
[M+Na]+	299.09216	168.1
[M-H]-	275.09566	165.1
[M+NH4]+	294.13676	175.3
[M+K]+	315.06610	165.7
[M+H-H2O]+	259.10020	153.1
[M+HCOO]-	321.10114	171.4
[M+CH3COO]-	335.11679	171.1
[M+Na-2H]-	297.07761	164.8
[M]+	276.10239	154.4
[M]-	276.10349	154.4

Literature stripe

literature stripe

Patent stripe

patents stripe