CID 82075

7600-50-2

Structural Information

Molecular Formula
C8H6Cl2O4
SMILES
COC1=C(C=C(C(=C1C(=O)O)Cl)O)Cl
InChI
InChI=1S/C8H6Cl2O4/c1-14-7-3(9)2-4(11)6(10)5(7)8(12)13/h2,11H,1H3,(H,12,13)
InChIKey
XYHBJALHMANCCC-UHFFFAOYSA-N
Compound name
2,5-dichloro-3-hydroxy-6-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

25
Patents

235.96431 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.97159 138.3
[M+Na]+ 258.95353 150.0
[M-H]- 234.95703 140.2
[M+NH4]+ 253.99813 157.0
[M+K]+ 274.92747 145.4
[M+H-H2O]+ 218.96157 136.0
[M+HCOO]- 280.96251 151.0
[M+CH3COO]- 294.97816 184.8
[M+Na-2H]- 256.93898 141.4
[M]+ 235.96376 143.3
[M]- 235.96486 143.3
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