CID 28539

4-hydroxy-4-methylcyclohexanone

Structural Information

Molecular Formula
C7H12O2
SMILES
CC1(CCC(=O)CC1)O
InChI
InChI=1S/C7H12O2/c1-7(9)4-2-6(8)3-5-7/h9H,2-5H2,1H3
InChIKey
MACNVPBGMHPCML-UHFFFAOYSA-N
Compound name
4-hydroxy-4-methylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

331
Patents

128.08372 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.09100 126.4
[M+Na]+ 151.07294 137.1
[M+NH4]+ 146.11754 136.5
[M+K]+ 167.04688 129.8
[M-H]- 127.07644 127.7
[M+Na-2H]- 149.05839 132.7
[M]+ 128.08317 128.2
[M]- 128.08427 128.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe