CID 294770

91418-45-0

Structural Information

Molecular Formula
C13H14O4
SMILES
CC(=O)C(=CC1=CC(=C(C=C1)O)OC)C(=O)C
InChI
InChI=1S/C13H14O4/c1-8(14)11(9(2)15)6-10-4-5-12(16)13(7-10)17-3/h4-7,16H,1-3H3
InChIKey
XMAWAPAJKQHUHU-UHFFFAOYSA-N
Compound name
3-[(4-hydroxy-3-methoxyphenyl)methylidene]pentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

10
Patents

234.0892 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.096476 149.9
[M+Na]+ 257.078418 157.1
[M-H]- 233.081924 152.4
[M+NH4]+ 252.123023 167.1
[M+K]+ 273.052358 155.2
[M+H-H2O]+ 217.086460 144.2
[M+HCOO]- 279.087401 170.2
[M+CH3COO]- 293.103051 190.7
[M+Na-2H]- 255.063866 150.6
[M]+ 234.08865142 151.9
[M]- 234.08974858 151.9
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