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]+ 193.122316 142.2
[M+Na]+ 215.104258 149.6
[M-H]- 191.107764 144.9
[M+NH4]+ 210.148863 161.5
[M+K]+ 231.078198 147.6
[M+H-H2O]+ 175.112300 136.9
[M+HCOO]- 237.113241 163.0
[M+CH3COO]- 251.128891 184.9
[M+Na-2H]- 213.089706 144.6
[M]+ 192.11449142 143.1
[M]- 192.11558858 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.