CID 207830

3-[(4-hydroxy-3-methoxyphenyl)methyl]pentane-2,4-dione

Structural Information

Molecular Formula
C13H16O4
SMILES
CC(=O)C(CC1=CC(=C(C=C1)O)OC)C(=O)C
InChI
InChI=1S/C13H16O4/c1-8(14)11(9(2)15)6-10-4-5-12(16)13(7-10)17-3/h4-5,7,11,16H,6H2,1-3H3
InChIKey
IFGDRUTWCITGHG-UHFFFAOYSA-N
Compound name
3-[(4-hydroxy-3-methoxyphenyl)methyl]pentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

11
Patents

236.10486 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.112136 151.3
[M+Na]+ 259.094078 158.1
[M-H]- 235.097584 153.8
[M+NH4]+ 254.138683 168.5
[M+K]+ 275.068018 156.9
[M+H-H2O]+ 219.102120 145.5
[M+HCOO]- 281.103061 171.4
[M+CH3COO]- 295.118711 192.2
[M+Na-2H]- 257.079526 152.0
[M]+ 236.10431142 154.1
[M]- 236.10540858 154.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe