CID 3018538

3-(2,4,6-trimethoxyphenyl)propanoic acid

Structural Information

Molecular Formula
C12H16O5
SMILES
COC1=CC(=C(C(=C1)OC)CCC(=O)O)OC
InChI
InChI=1S/C12H16O5/c1-15-8-6-10(16-2)9(4-5-12(13)14)11(7-8)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)
InChIKey
LKDSCRCVTKEXRX-UHFFFAOYSA-N
Compound name
3-(2,4,6-trimethoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

240.09978 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.10706 151.9
[M+Na]+ 263.08900 163.1
[M+NH4]+ 258.13360 158.0
[M+K]+ 279.06294 158.7
[M-H]- 239.09250 151.8
[M+Na-2H]- 261.07445 155.9
[M]+ 240.09923 153.2
[M]- 240.10033 153.2
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