CID 70372

3,4,5-trimethoxyphenylacetic acid

Structural Information

Molecular Formula
C11H14O5
SMILES
COC1=CC(=CC(=C1OC)OC)CC(=O)O
InChI
InChI=1S/C11H14O5/c1-14-8-4-7(6-10(12)13)5-9(15-2)11(8)16-3/h4-5H,6H2,1-3H3,(H,12,13)
InChIKey
DDSJXCGGOXKGSJ-UHFFFAOYSA-N
Compound name
2-(3,4,5-trimethoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

802
Patents

226.08412 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.09140 145.7
[M+Na]+ 249.07334 154.3
[M-H]- 225.07684 148.7
[M+NH4]+ 244.11794 163.7
[M+K]+ 265.04728 153.8
[M+H-H2O]+ 209.08138 139.9
[M+HCOO]- 271.08232 168.4
[M+CH3COO]- 285.09797 188.6
[M+Na-2H]- 247.05879 149.3
[M]+ 226.08357 151.6
[M]- 226.08467 151.6
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