CID 2736474

4-chloro-3-(trifluoromethyl)benzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

115
Patents

204.99062 Da
Monoisotopic Mass

3.9
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