CID 2724050

4-(ethoxycarbonyl)-3,5-dimethoxybenzoic acid

Structural Information

Molecular Formula
C12H14O6
SMILES
CCOC(=O)C1=C(C=C(C=C1OC)C(=O)O)OC
InChI
InChI=1S/C12H14O6/c1-4-18-12(15)10-8(16-2)5-7(11(13)14)6-9(10)17-3/h5-6H,4H2,1-3H3,(H,13,14)
InChIKey
VZUQFEJRUITTHS-UHFFFAOYSA-N
Compound name
4-ethoxycarbonyl-3,5-dimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

254.07904 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.086316 151.5
[M+Na]+ 277.068258 159.6
[M-H]- 253.071764 154.4
[M+NH4]+ 272.112863 168.1
[M+K]+ 293.042198 159.4
[M+H-H2O]+ 237.076300 145.4
[M+HCOO]- 299.077241 173.3
[M+CH3COO]- 313.092891 193.2
[M+Na-2H]- 275.053706 153.4
[M]+ 254.07849142 157.8
[M]- 254.07958858 157.8
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