CID 10131212

99469-99-5

Structural Information

Molecular Formula
C13H16O5
SMILES
CCOC1=C(C=CC(=C1)CC(=O)O)C(=O)OCC
InChI
InChI=1S/C13H16O5/c1-3-17-11-7-9(8-12(14)15)5-6-10(11)13(16)18-4-2/h5-7H,3-4,8H2,1-2H3,(H,14,15)
InChIKey
OTGSESBEJUHCES-UHFFFAOYSA-N
Compound name
2-(3-ethoxy-4-ethoxycarbonylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

138
Patents

252.09978 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.10706 154.7
[M+Na]+ 275.08900 161.6
[M-H]- 251.09250 157.0
[M+NH4]+ 270.13360 171.2
[M+K]+ 291.06294 160.5
[M+H-H2O]+ 235.09704 148.4
[M+HCOO]- 297.09798 175.9
[M+CH3COO]- 311.11363 192.7
[M+Na-2H]- 273.07445 156.6
[M]+ 252.09923 159.4
[M]- 252.10033 159.4
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