CID 240053

3-chloro-4,5-dimethoxybenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

216.01894 Da
Monoisotopic Mass

2.0
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

No literature data available for this compound.

Patent stripe

patents stripe