CID 18417533

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

Structural Information

Molecular Formula
C8H2F3NO2
SMILES
C1=C(C(=C(C(=C1F)F)C#N)F)C(=O)O
InChI
InChI=1S/C8H2F3NO2/c9-5-1-3(8(13)14)6(10)4(2-12)7(5)11/h1H,(H,13,14)
InChIKey
GZUHLIHTFRDVMF-UHFFFAOYSA-N
Compound name
3-cyano-2,4,5-trifluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

60
Patents

201.00377 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.01105 131.0
[M+Na]+ 223.99299 143.4
[M-H]- 199.99649 130.5
[M+NH4]+ 219.03759 148.1
[M+K]+ 239.96693 140.3
[M+H-H2O]+ 184.00103 117.5
[M+HCOO]- 246.00197 147.8
[M+CH3COO]- 260.01762 195.9
[M+Na-2H]- 221.97844 133.6
[M]+ 201.00322 123.3
[M]- 201.00432 123.3
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