CID 177798410

4-(hydroxymethyl)-4-(methoxymethyl)cyclohexan-1-one

Structural Information

Molecular Formula
C9H16O3
SMILES
COCC1(CCC(=O)CC1)CO
InChI
InChI=1S/C9H16O3/c1-12-7-9(6-10)4-2-8(11)3-5-9/h10H,2-7H2,1H3
InChIKey
TUDXNQQWQIAZBU-UHFFFAOYSA-N
Compound name
4-(hydroxymethyl)-4-(methoxymethyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.10994 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.117216 137.2
[M+Na]+ 195.099158 143.1
[M-H]- 171.102664 139.0
[M+NH4]+ 190.143763 158.8
[M+K]+ 211.073098 142.2
[M+H-H2O]+ 155.107200 132.7
[M+HCOO]- 217.108141 156.8
[M+CH3COO]- 231.123791 175.7
[M+Na-2H]- 193.084606 142.5
[M]+ 172.10939142 135.3
[M]- 172.11048858 135.3
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

No patent data available for this compound.