CID 15253533

4-(2-hydroxypropan-2-yl)cyclohexan-1-one

Structural Information

Molecular Formula
C9H16O2
SMILES
CC(C)(C1CCC(=O)CC1)O
InChI
InChI=1S/C9H16O2/c1-9(2,11)7-3-5-8(10)6-4-7/h7,11H,3-6H2,1-2H3
InChIKey
QZQAAXZUQVEVRG-UHFFFAOYSA-N
Compound name
4-(2-hydroxypropan-2-yl)cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

156.11504 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 134.2
[M+Na]+ 179.10426 139.8
[M-H]- 155.10776 136.0
[M+NH4]+ 174.14886 154.7
[M+K]+ 195.07820 138.6
[M+H-H2O]+ 139.11230 129.8
[M+HCOO]- 201.11324 152.1
[M+CH3COO]- 215.12889 174.4
[M+Na-2H]- 177.08971 139.1
[M]+ 156.11449 130.1
[M]- 156.11559 130.1
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