CID 3018538

3-(2,4,6-trimethoxyphenyl)propionic 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
2
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]+ 241.107056 150.4
[M+Na]+ 263.088998 158.6
[M-H]- 239.092504 153.2
[M+NH4]+ 258.133603 167.8
[M+K]+ 279.062938 157.8
[M+H-H2O]+ 223.097040 144.4
[M+HCOO]- 285.097981 172.8
[M+CH3COO]- 299.113631 191.6
[M+Na-2H]- 261.074446 153.4
[M]+ 240.09923142 156.7
[M]- 240.10032858 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