CID 86079579

2-(2-hydroxy-4-methylphenyl)-3-pentanone

Structural Information

Molecular Formula
C12H16O2
SMILES
CCC(=O)C(C)C1=C(C=C(C=C1)C)O
InChI
InChI=1S/C12H16O2/c1-4-11(13)9(3)10-6-5-8(2)7-12(10)14/h5-7,9,14H,4H2,1-3H3
InChIKey
XKKGHYTULRMGQQ-UHFFFAOYSA-N
Compound name
2-(2-hydroxy-4-methylphenyl)pentan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

192.11504 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.12232 142.2
[M+Na]+ 215.10426 149.6
[M-H]- 191.10776 144.9
[M+NH4]+ 210.14886 161.5
[M+K]+ 231.07820 147.6
[M+H-H2O]+ 175.11230 136.9
[M+HCOO]- 237.11324 163.0
[M+CH3COO]- 251.12889 184.9
[M+Na-2H]- 213.08971 144.6
[M]+ 192.11449 143.1
[M]- 192.11559 143.1
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

No patent data available for this compound.