CID 130779291

3-chloro-2-fluoro-4-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C8H2ClF4N
SMILES
C1=CC(=C(C(=C1C#N)F)Cl)C(F)(F)F
InChI
InChI=1S/C8H2ClF4N/c9-6-5(8(11,12)13)2-1-4(3-14)7(6)10/h1-2H
InChIKey
ITSOGIKHCYASFY-UHFFFAOYSA-N
Compound name
3-chloro-2-fluoro-4-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.98119 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.98847 133.7
[M+Na]+ 245.97041 147.1
[M-H]- 221.97391 133.0
[M+NH4]+ 241.01501 151.5
[M+K]+ 261.94435 141.8
[M+H-H2O]+ 205.97845 120.3
[M+HCOO]- 267.97939 145.8
[M+CH3COO]- 281.99504 199.2
[M+Na-2H]- 243.95586 138.2
[M]+ 222.98064 126.2
[M]- 222.98174 126.2
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

No patent data available for this compound.