CID 58085536

3-hydroxy-2-methylcyclohexan-1-one

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

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe