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

8
Patents

236.10486 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.11214 151.3
[M+Na]+ 259.09408 158.1
[M-H]- 235.09758 153.8
[M+NH4]+ 254.13868 168.5
[M+K]+ 275.06802 156.9
[M+H-H2O]+ 219.10212 145.5
[M+HCOO]- 281.10306 171.4
[M+CH3COO]- 295.11871 192.2
[M+Na-2H]- 257.07953 152.0
[M]+ 236.10431 154.1
[M]- 236.10541 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