CID 21724963

4101-80-8

Structural Information

Molecular Formula
C9H8Cl2O4
SMILES
CC1=C(C(=C(C(=C1Cl)O)Cl)OC)C(=O)O
InChI
InChI=1S/C9H8Cl2O4/c1-3-4(9(13)14)8(15-2)6(11)7(12)5(3)10/h12H,1-2H3,(H,13,14)
InChIKey
OWBYFBKXWVZEQW-UHFFFAOYSA-N
Compound name
3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

19
Patents

249.97997 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.98725 142.3
[M+Na]+ 272.96919 154.3
[M-H]- 248.97269 144.3
[M+NH4]+ 268.01379 160.6
[M+K]+ 288.94313 149.6
[M+H-H2O]+ 232.97723 140.0
[M+HCOO]- 294.97817 154.5
[M+CH3COO]- 308.99382 189.0
[M+Na-2H]- 270.95464 144.2
[M]+ 249.97942 148.0
[M]- 249.98052 148.0
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