CID 11680460

2,6-dichloro-4-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C8H3Cl2F3O2
SMILES
C1=C(C=C(C(=C1Cl)C(=O)O)Cl)C(F)(F)F
InChI
InChI=1S/C8H3Cl2F3O2/c9-4-1-3(8(11,12)13)2-5(10)6(4)7(14)15/h1-2H,(H,14,15)
InChIKey
YCKXVVIPFMCOPF-UHFFFAOYSA-N
Compound name
2,6-dichloro-4-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

257.94623 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.95351 139.6
[M+Na]+ 280.93545 151.6
[M-H]- 256.93895 138.6
[M+NH4]+ 275.98005 157.8
[M+K]+ 296.90939 145.7
[M+H-H2O]+ 240.94349 134.5
[M+HCOO]- 302.94443 148.6
[M+CH3COO]- 316.96008 189.6
[M+Na-2H]- 278.92090 142.8
[M]+ 257.94568 139.3
[M]- 257.94678 139.3
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