CID 443522

(1s,4r)-1-hydroxy-2-oxolimonene

Structural Information

Molecular Formula
C10H16O2
SMILES
CC(=C)[C@@H]1CC[C@](C(=O)C1)(C)O
InChI
InChI=1S/C10H16O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h8,12H,1,4-6H2,2-3H3/t8-,10+/m1/s1
InChIKey
JEQLRDRDFLXSHY-SCZZXKLOSA-N
Compound name
(2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

3
Patents

168.11504 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.12232 135.9
[M+Na]+ 191.10426 142.5
[M-H]- 167.10776 138.1
[M+NH4]+ 186.14886 158.0
[M+K]+ 207.07820 140.8
[M+H-H2O]+ 151.11230 132.1
[M+HCOO]- 213.11324 154.1
[M+CH3COO]- 227.12889 177.8
[M+Na-2H]- 189.08971 138.9
[M]+ 168.11449 132.0
[M]- 168.11559 132.0
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

patents stripe