CID 2734269

3-chloro-2,4,5-trifluorobenzoic acid

Structural Information

Molecular Formula
C7H2ClF3O2
SMILES
C1=C(C(=C(C(=C1F)F)Cl)F)C(=O)O
InChI
InChI=1S/C7H2ClF3O2/c8-4-5(10)2(7(12)13)1-3(9)6(4)11/h1H,(H,12,13)
InChIKey
KBESHLYCSZINAJ-UHFFFAOYSA-N
Compound name
3-chloro-2,4,5-trifluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

223
Patents

209.96954 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.97682 129.8
[M+Na]+ 232.95876 142.3
[M-H]- 208.96226 129.5
[M+NH4]+ 228.00336 149.6
[M+K]+ 248.93270 137.7
[M+H-H2O]+ 192.96680 123.8
[M+HCOO]- 254.96774 145.6
[M+CH3COO]- 268.98339 183.5
[M+Na-2H]- 230.94421 132.7
[M]+ 209.96899 128.8
[M]- 209.97009 128.8
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

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