CID 2736476

2-chloro-4-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C8H3ClF3N
SMILES
C1=CC(=C(C=C1C(F)(F)F)Cl)C#N
InChI
InChI=1S/C8H3ClF3N/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-3H
InChIKey
GEHMLBFNZKJDQM-UHFFFAOYSA-N
Compound name
2-chloro-4-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

164
Patents

204.99062 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.99790 133.7
[M+Na]+ 227.97984 146.5
[M-H]- 203.98334 134.0
[M+NH4]+ 223.02444 152.0
[M+K]+ 243.95378 141.3
[M+H-H2O]+ 187.98788 120.9
[M+HCOO]- 249.98882 146.7
[M+CH3COO]- 264.00447 195.6
[M+Na-2H]- 225.96529 139.2
[M]+ 204.99007 127.0
[M]- 204.99117 127.0
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