CID 49778005

3-methoxy-2-methyl-5-(1'-ketopentyl)phenol

Structural Information

Molecular Formula
C13H18O3
SMILES
CCCCC(=O)C1=CC(=C(C(=C1)OC)C)O
InChI
InChI=1S/C13H18O3/c1-4-5-6-11(14)10-7-12(15)9(2)13(8-10)16-3/h7-8,15H,4-6H2,1-3H3
InChIKey
RBQBHFRDEHYTSY-UHFFFAOYSA-N
Compound name
1-(3-hydroxy-5-methoxy-4-methylphenyl)pentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

222.1256 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.13288 149.3
[M+Na]+ 245.11482 157.4
[M-H]- 221.11832 152.0
[M+NH4]+ 240.15942 167.7
[M+K]+ 261.08876 155.2
[M+H-H2O]+ 205.12286 143.7
[M+HCOO]- 267.12380 171.0
[M+CH3COO]- 281.13945 190.3
[M+Na-2H]- 243.10027 151.7
[M]+ 222.12505 153.1
[M]- 222.12615 153.1
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.