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

8
Patents

156.11504 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.122316 134.8
[M+Na]+ 179.104258 139.8
[M-H]- 155.107764 136.2
[M+NH4]+ 174.148863 155.0
[M+K]+ 195.078198 138.1
[M+H-H2O]+ 139.112300 129.6
[M+HCOO]- 201.113241 154.1
[M+CH3COO]- 215.128891 174.1
[M+Na-2H]- 177.089706 138.8
[M]+ 156.11449142 131.1
[M]- 156.11558858 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