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
1
Annotation Hits

0
References

8
Patents

254.07904 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.08632 151.5
[M+Na]+ 277.06826 159.6
[M-H]- 253.07176 154.4
[M+NH4]+ 272.11286 168.1
[M+K]+ 293.04220 159.4
[M+H-H2O]+ 237.07630 145.4
[M+HCOO]- 299.07724 173.3
[M+CH3COO]- 313.09289 193.2
[M+Na-2H]- 275.05371 153.4
[M]+ 254.07849 157.8
[M]- 254.07959 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