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]+ 185.11722 140.1
[M+Na]+ 207.09916 146.7
[M-H]- 183.10266 141.0
[M+NH4]+ 202.14376 159.0
[M+K]+ 223.07310 144.7
[M+H-H2O]+ 167.10720 135.8
[M+HCOO]- 229.10814 157.7
[M+CH3COO]- 243.12379 177.7
[M+Na-2H]- 205.08461 144.4
[M]+ 184.10939 137.8
[M]- 184.11049 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.