CID 74511

1784-78-7

Structural Information

Molecular Formula

C₁₆H₁₉ClN₂O

SMILES

CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3CCCCC3

InChI

InChI=1S/C16H19ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3

InChIKey

WOWMEMNXULCAKT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
Patents: 290.1186 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]+	291.125876	165.6
[M+Na]+	313.107818	172.9
[M-H]-	289.111324	170.5
[M+NH4]+	308.152423	179.7
[M+K]+	329.081758	171.2
[M+H-H2O]+	273.115860	156.8
[M+HCOO]-	335.116801	176.4
[M+CH3COO]-	349.132451	175.6
[M+Na-2H]-	311.093266	168.0
[M]+	290.11805142	160.7
[M]-	290.11914858	160.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe