CID 76027

2,5-dimethoxybenzoic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

5
References

1055
Patents

182.0579 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.065176 134.4
[M+Na]+ 205.047118 143.1
[M-H]- 181.050624 137.4
[M+NH4]+ 200.091723 154.0
[M+K]+ 221.021058 142.4
[M+H-H2O]+ 165.055160 129.0
[M+HCOO]- 227.056101 157.6
[M+CH3COO]- 241.071751 179.1
[M+Na-2H]- 203.032566 139.6
[M]+ 182.05735142 137.7
[M]- 182.05844858 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

literature stripe

Patent stripe

patents stripe