CID 118552

173851-66-6

Structural Information

Molecular Formula
C12H16O2
SMILES
CCCCC(=O)C1=C(C=C(C=C1)C)O
InChI
InChI=1S/C12H16O2/c1-3-4-5-11(13)10-7-6-9(2)8-12(10)14/h6-8,14H,3-5H2,1-2H3
InChIKey
YPKVRMSJESHSBN-UHFFFAOYSA-N
Compound name
1-(2-hydroxy-4-methylphenyl)pentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

192.11504 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.122316 142.4
[M+Na]+ 215.104258 150.0
[M-H]- 191.107764 144.9
[M+NH4]+ 210.148863 161.7
[M+K]+ 231.078198 147.4
[M+H-H2O]+ 175.112300 136.9
[M+HCOO]- 237.113241 164.2
[M+CH3COO]- 251.128891 184.0
[M+Na-2H]- 213.089706 146.0
[M]+ 192.11449142 143.9
[M]- 192.11558858 143.9
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