CID 58902287

3-cyano-5-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C9H4F3NO2
SMILES
C1=C(C=C(C=C1C(=O)O)C(F)(F)F)C#N
InChI
InChI=1S/C9H4F3NO2/c10-9(11,12)7-2-5(4-13)1-6(3-7)8(14)15/h1-3H,(H,14,15)
InChIKey
CILFQQDMSXNYDM-UHFFFAOYSA-N
Compound name
3-cyano-5-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

215.01941 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.026686 139.9
[M+Na]+ 238.008628 150.7
[M-H]- 214.012134 138.9
[M+NH4]+ 233.053233 156.1
[M+K]+ 253.982568 147.6
[M+H-H2O]+ 198.016670 126.2
[M+HCOO]- 260.017611 154.9
[M+CH3COO]- 274.033261 196.1
[M+Na-2H]- 235.994076 143.6
[M]+ 215.01886142 131.2
[M]- 215.01995858 131.2
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