CID 189899

132992-54-2

Structural Information

Molecular Formula
C13H18O3
SMILES
CC(C)CC(=O)C(CC1=CC=C(C=C1)O)O
InChI
InChI=1S/C13H18O3/c1-9(2)7-12(15)13(16)8-10-3-5-11(14)6-4-10/h3-6,9,13-14,16H,7-8H2,1-2H3
InChIKey
IHPFAGHGAJFPOT-UHFFFAOYSA-N
Compound name
2-hydroxy-1-(4-hydroxyphenyl)-5-methylhexan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

144
Patents

222.1256 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.13288 151.8
[M+Na]+ 245.11482 157.0
[M-H]- 221.11832 152.4
[M+NH4]+ 240.15942 168.6
[M+K]+ 261.08876 154.8
[M+H-H2O]+ 205.12286 146.1
[M+HCOO]- 267.12380 169.9
[M+CH3COO]- 281.13945 187.2
[M+Na-2H]- 243.10027 152.4
[M]+ 222.12505 151.5
[M]- 222.12615 151.5
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