CID 58085536

Refchem:502339

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CC1C(CCCC1=O)O

InChI

InChI=1S/C7H12O2/c1-5-6(8)3-2-4-7(5)9/h5-6,8H,2-4H2,1H3

InChIKey

ZBNASJDWWRBWPS-UHFFFAOYSA-N

Compound name

3-hydroxy-2-methylcyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 128.08372 Da
Monoisotopic Mass: 0.3
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]+	129.09100	124.8
[M+Na]+	151.07294	131.7
[M-H]-	127.07644	127.1
[M+NH4]+	146.11754	146.6
[M+K]+	167.04688	130.6
[M+H-H2O]+	111.08098	120.4
[M+HCOO]-	173.08192	144.8
[M+CH3COO]-	187.09757	169.1
[M+Na-2H]-	149.05839	129.4
[M]+	128.08317	120.8
[M]-	128.08427	120.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe