CID 12201678

3-(hydroxymethyl)cyclohexanone

Structural Information

Molecular Formula
C7H12O2
SMILES
C1CC(CC(=O)C1)CO
InChI
InChI=1S/C7H12O2/c8-5-6-2-1-3-7(9)4-6/h6,8H,1-5H2
InChIKey
OTZGKTIHFHBTGZ-UHFFFAOYSA-N
Compound name
3-(hydroxymethyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
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 125.6
[M+Na]+ 151.07294 131.5
[M-H]- 127.07644 127.4
[M+NH4]+ 146.11754 147.0
[M+K]+ 167.04688 130.3
[M+H-H2O]+ 111.08098 120.8
[M+HCOO]- 173.08192 145.6
[M+CH3COO]- 187.09757 168.0
[M+Na-2H]- 149.05839 130.8
[M]+ 128.08317 121.1
[M]- 128.08427 121.1
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