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

75
Patents

215.01941 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.02669 139.9
[M+Na]+ 238.00863 150.7
[M-H]- 214.01213 138.9
[M+NH4]+ 233.05323 156.1
[M+K]+ 253.98257 147.6
[M+H-H2O]+ 198.01667 126.2
[M+HCOO]- 260.01761 154.9
[M+CH3COO]- 274.03326 196.1
[M+Na-2H]- 235.99408 143.6
[M]+ 215.01886 131.2
[M]- 215.01996 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