CID 458241

4-carboxy-3,5-dihydroxy-homophthalic acid, 1,4-diethyl ester

Structural Information

Molecular Formula
C14H16O8
SMILES
CCOC(=O)CC1=CC(=C(C(=C1C(=O)O)O)C(=O)OCC)O
InChI
InChI=1S/C14H16O8/c1-3-21-9(16)6-7-5-8(15)11(14(20)22-4-2)12(17)10(7)13(18)19/h5,15,17H,3-4,6H2,1-2H3,(H,18,19)
InChIKey
MKLZJOAXHPRIQC-UHFFFAOYSA-N
Compound name
3-ethoxycarbonyl-6-(2-ethoxy-2-oxoethyl)-2,4-dihydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.0845 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.09178 164.4
[M+Na]+ 335.07372 171.3
[M-H]- 311.07722 164.5
[M+NH4]+ 330.11832 177.2
[M+K]+ 351.04766 170.5
[M+H-H2O]+ 295.08176 158.3
[M+HCOO]- 357.08270 182.0
[M+CH3COO]- 371.09835 200.1
[M+Na-2H]- 333.05917 162.8
[M]+ 312.08395 169.6
[M]- 312.08505 169.6
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

No patent data available for this compound.