CID 708554

(2e)-4-(2,5-dimethoxyphenyl)-4-oxobut-2-enoic acid

Structural Information

Molecular Formula
C12H12O5
SMILES
COC1=CC(=C(C=C1)OC)C(=O)/C=C/C(=O)O
InChI
InChI=1S/C12H12O5/c1-16-8-3-5-11(17-2)9(7-8)10(13)4-6-12(14)15/h3-7H,1-2H3,(H,14,15)/b6-4+
InChIKey
KNDFIEKDZCTWHM-GQCTYLIASA-N
Compound name
(E)-4-(2,5-dimethoxyphenyl)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

236.06847 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.07575 148.4
[M+Na]+ 259.05769 156.1
[M-H]- 235.06119 151.0
[M+NH4]+ 254.10229 165.5
[M+K]+ 275.03163 154.5
[M+H-H2O]+ 219.06573 142.4
[M+HCOO]- 281.06667 170.2
[M+CH3COO]- 295.08232 188.9
[M+Na-2H]- 257.04314 150.9
[M]+ 236.06792 152.1
[M]- 236.06902 152.1
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