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

No literature data available for this compound.

Patent stripe

patents stripe