CID 121220

3-chloro-2,5,6-trifluoro-1,4-benzenedicarbonitrile

Structural Information

Molecular Formula
C8ClF3N2
SMILES
C(#N)C1=C(C(=C(C(=C1F)Cl)C#N)F)F
InChI
InChI=1S/C8ClF3N2/c9-5-3(1-13)7(11)8(12)4(2-14)6(5)10
InChIKey
FWKGAQNOJROOTN-UHFFFAOYSA-N
Compound name
2-chloro-3,5,6-trifluorobenzene-1,4-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

215.97021 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.97749 139.8
[M+Na]+ 238.95943 152.9
[M-H]- 214.96293 141.5
[M+NH4]+ 234.00403 153.3
[M+K]+ 254.93337 148.3
[M+H-H2O]+ 198.96747 125.0
[M+HCOO]- 260.96841 148.9
[M+CH3COO]- 274.98406 218.8
[M+Na-2H]- 236.94488 141.5
[M]+ 215.96966 131.7
[M]- 215.97076 131.7
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