CID 5758

2,6-dichlorobenzoic acid

Structural Information

Molecular Formula
C7H4Cl2O2
SMILES
C1=CC(=C(C(=C1)Cl)C(=O)O)Cl
InChI
InChI=1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)
InChIKey
MRUDNSFOFOQZDA-UHFFFAOYSA-N
Compound name
2,6-dichlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

19
References

2140
Patents

189.95883 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.966106 129.9
[M+Na]+ 212.948048 140.8
[M-H]- 188.951554 132.4
[M+NH4]+ 207.992653 150.5
[M+K]+ 228.921988 135.9
[M+H-H2O]+ 172.956090 127.1
[M+HCOO]- 234.957031 143.8
[M+CH3COO]- 248.972681 177.7
[M+Na-2H]- 210.933496 135.1
[M]+ 189.95828142 132.6
[M]- 189.95937858 132.6
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