CID 4584933

3-chloro-5-(trifluoromethyl)benzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
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

No literature data available for this compound.

Patent stripe

patents stripe