CID 12736466

(s)-(+)-5-(1-hydroxy-1-methylethyl)-2-methyl-2-cyclohexen-1-one

Structural Information

Molecular Formula
C10H16O2
SMILES
CC1=CC[C@@H](CC1=O)C(C)(C)O
InChI
InChI=1S/C10H16O2/c1-7-4-5-8(6-9(7)11)10(2,3)12/h4,8,12H,5-6H2,1-3H3/t8-/m0/s1
InChIKey
DJOOMNLGIUGRKD-QMMMGPOBSA-N
Compound name
(5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

62
Patents

168.11504 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.122316 136.0
[M+Na]+ 191.104258 143.2
[M-H]- 167.107764 138.4
[M+NH4]+ 186.148863 156.4
[M+K]+ 207.078198 141.5
[M+H-H2O]+ 151.112300 131.7
[M+HCOO]- 213.113241 155.0
[M+CH3COO]- 227.128891 178.2
[M+Na-2H]- 189.089706 140.8
[M]+ 168.11449142 134.1
[M]- 168.11558858 134.1
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