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

16
Patents

156.11504 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.122316 134.2
[M+Na]+ 179.104258 139.8
[M-H]- 155.107764 136.0
[M+NH4]+ 174.148863 154.7
[M+K]+ 195.078198 138.6
[M+H-H2O]+ 139.112300 129.8
[M+HCOO]- 201.113241 152.1
[M+CH3COO]- 215.128891 174.4
[M+Na-2H]- 177.089706 139.1
[M]+ 156.11449142 130.1
[M]- 156.11558858 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