CID 73120805

81679-70-1

Structural Information

Molecular Formula
C10H16O3
SMILES
CC1=CCC(CC1=O)C(C)(CO)O
InChI
InChI=1S/C10H16O3/c1-7-3-4-8(5-9(7)12)10(2,13)6-11/h3,8,11,13H,4-6H2,1-2H3
InChIKey
AOKPDATZUBLDMG-UHFFFAOYSA-N
Compound name
5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

0
Patents

184.10994 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.117216 140.1
[M+Na]+ 207.099158 146.7
[M-H]- 183.102664 141.0
[M+NH4]+ 202.143763 159.0
[M+K]+ 223.073098 144.7
[M+H-H2O]+ 167.107200 135.8
[M+HCOO]- 229.108141 157.7
[M+CH3COO]- 243.123791 177.7
[M+Na-2H]- 205.084606 144.4
[M]+ 184.10939142 137.8
[M]- 184.11048858 137.8
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

No patent data available for this compound.