CID 612199

3-chloro-2,6-dimethoxybenzoic acid

Structural Information

Molecular Formula
C9H9ClO4
SMILES
COC1=C(C(=C(C=C1)Cl)OC)C(=O)O
InChI
InChI=1S/C9H9ClO4/c1-13-6-4-3-5(10)8(14-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKey
CLZTVXIMOQUOEI-UHFFFAOYSA-N
Compound name
3-chloro-2,6-dimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

109
Patents

216.01894 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.02622 138.5
[M+Na]+ 239.00816 149.0
[M-H]- 215.01166 141.9
[M+NH4]+ 234.05276 158.0
[M+K]+ 254.98210 146.4
[M+H-H2O]+ 199.01620 134.4
[M+HCOO]- 261.01714 157.3
[M+CH3COO]- 275.03279 184.2
[M+Na-2H]- 236.99361 142.8
[M]+ 216.01839 144.3
[M]- 216.01949 144.3
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