CID 12892867

38580-68-6

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

C1CC(=O)CCC1CO

InChI

InChI=1S/C7H12O2/c8-5-6-1-3-7(9)4-2-6/h6,8H,1-5H2

InChIKey

KHMBXNKCMNGLKG-UHFFFAOYSA-N

Compound name

4-(hydroxymethyl)cyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 389
Patents: 128.08372 Da
Monoisotopic Mass: 0.2
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]+	129.090996	125.6
[M+Na]+	151.072938	131.5
[M-H]-	127.076444	127.4
[M+NH4]+	146.117543	147.0
[M+K]+	167.046878	130.3
[M+H-H2O]+	111.080980	120.8
[M+HCOO]-	173.081921	145.6
[M+CH3COO]-	187.097571	168.0
[M+Na-2H]-	149.058386	130.8
[M]+	128.08317142	121.1
[M]-	128.08426858	121.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe