CID 7121

3,4-dimethoxybenzoic acid

Structural Information

Molecular Formula
C9H10O4
SMILES
COC1=C(C=C(C=C1)C(=O)O)OC
InChI
InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)
InChIKey
DAUAQNGYDSHRET-UHFFFAOYSA-N
Compound name
3,4-dimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

103
References

6895
Patents

182.0579 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.06518 134.4
[M+Na]+ 205.04712 143.1
[M-H]- 181.05062 137.4
[M+NH4]+ 200.09172 154.0
[M+K]+ 221.02106 142.4
[M+H-H2O]+ 165.05516 129.0
[M+HCOO]- 227.05610 157.6
[M+CH3COO]- 241.07175 179.1
[M+Na-2H]- 203.03257 139.6
[M]+ 182.05735 137.7
[M]- 182.05845 137.7
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

No patent data available for this compound.