CID 6366493

4-oxo-4-(2,4,6-trimethoxyphenyl)-2-butenoic acid

Structural Information

Molecular Formula
C13H14O6
SMILES
COC1=CC(=C(C(=C1)OC)C(=O)/C=C/C(=O)O)OC
InChI
InChI=1S/C13H14O6/c1-17-8-6-10(18-2)13(11(7-8)19-3)9(14)4-5-12(15)16/h4-7H,1-3H3,(H,15,16)/b5-4+
InChIKey
JGSSWWVFPVCZCM-SNAWJCMRSA-N
Compound name
(E)-4-oxo-4-(2,4,6-trimethoxyphenyl)but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

266.07904 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.08632 154.6
[M+Na]+ 289.06826 162.6
[M-H]- 265.07176 157.3
[M+NH4]+ 284.11286 170.7
[M+K]+ 305.04220 161.5
[M+H-H2O]+ 249.07630 148.4
[M+HCOO]- 311.07724 176.2
[M+CH3COO]- 325.09289 195.4
[M+Na-2H]- 287.05371 156.1
[M]+ 266.07849 160.6
[M]- 266.07959 160.6
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