CID 12244234

2-(3-hydroxypropyl)cyclohexan-1-one

Structural Information

Molecular Formula
C9H16O2
SMILES
C1CCC(=O)C(C1)CCCO
InChI
InChI=1S/C9H16O2/c10-7-3-5-8-4-1-2-6-9(8)11/h8,10H,1-7H2
InChIKey
JPUCVMZNPZFTQD-UHFFFAOYSA-N
Compound name
2-(3-hydroxypropyl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

156.11504 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 134.8
[M+Na]+ 179.10426 139.8
[M-H]- 155.10776 136.2
[M+NH4]+ 174.14886 155.0
[M+K]+ 195.07820 138.1
[M+H-H2O]+ 139.11230 129.6
[M+HCOO]- 201.11324 154.1
[M+CH3COO]- 215.12889 174.1
[M+Na-2H]- 177.08971 138.8
[M]+ 156.11449 131.1
[M]- 156.11559 131.1
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

patents stripe