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]+ 129.090996 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
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