CID 611400

2,3,6-trimethoxybenzoic acid

Structural Information

Molecular Formula
C10H12O5
SMILES
COC1=C(C(=C(C=C1)OC)OC)C(=O)O
InChI
InChI=1S/C10H12O5/c1-13-6-4-5-7(14-2)9(15-3)8(6)10(11)12/h4-5H,1-3H3,(H,11,12)
InChIKey
NSKSXYUOXAQHCH-UHFFFAOYSA-N
Compound name
2,3,6-trimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

23
Patents

212.06847 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.07575 142.9
[M+Na]+ 235.05769 154.6
[M+NH4]+ 230.10229 149.4
[M+K]+ 251.03163 150.6
[M-H]- 211.06119 142.9
[M+Na-2H]- 233.04314 147.4
[M]+ 212.06792 144.4
[M]- 212.06902 144.4
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