CID 91383

1-acetonylcyclohexanol

Structural Information

Molecular Formula
C9H16O2
SMILES
CC(=O)CC1(CCCCC1)O
InChI
InChI=1S/C9H16O2/c1-8(10)7-9(11)5-3-2-4-6-9/h11H,2-7H2,1H3
InChIKey
QOQJUHDVTFSSOU-UHFFFAOYSA-N
Compound name
1-(1-hydroxycyclohexyl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

24
Patents

156.11504 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 135.6
[M+Na]+ 179.10426 140.4
[M-H]- 155.10776 137.1
[M+NH4]+ 174.14886 157.5
[M+K]+ 195.07820 139.4
[M+H-H2O]+ 139.11230 131.2
[M+HCOO]- 201.11324 153.9
[M+CH3COO]- 215.12889 173.3
[M+Na-2H]- 177.08971 140.2
[M]+ 156.11449 131.2
[M]- 156.11559 131.2
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