CID 118401

33130-04-0

Structural Information

Molecular Formula
C12H16O5
SMILES
COC1=C(C(=C(C=C1)CCC(=O)O)OC)OC
InChI
InChI=1S/C12H16O5/c1-15-9-6-4-8(5-7-10(13)14)11(16-2)12(9)17-3/h4,6H,5,7H2,1-3H3,(H,13,14)
InChIKey
QOPNYPCVRBRZOP-UHFFFAOYSA-N
Compound name
3-(2,3,4-trimethoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

125
Patents

240.09978 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.10706 150.4
[M+Na]+ 263.08900 158.6
[M-H]- 239.09250 153.2
[M+NH4]+ 258.13360 167.8
[M+K]+ 279.06294 157.8
[M+H-H2O]+ 223.09704 144.4
[M+HCOO]- 285.09798 172.8
[M+CH3COO]- 299.11363 191.6
[M+Na-2H]- 261.07445 153.4
[M]+ 240.09923 156.7
[M]- 240.10033 156.7
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