CID 2779343

4-[(trifluoromethyl)sulfanyl]benzonitrile

Structural Information

Molecular Formula
C8H4F3NS
SMILES
C1=CC(=CC=C1C#N)SC(F)(F)F
InChI
InChI=1S/C8H4F3NS/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H
InChIKey
ONQNILXHGUBPPM-UHFFFAOYSA-N
Compound name
4-(trifluoromethylsulfanyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

203.00165 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.00893 138.0
[M+Na]+ 225.99087 149.3
[M-H]- 201.99437 138.7
[M+NH4]+ 221.03547 156.0
[M+K]+ 241.96481 145.8
[M+H-H2O]+ 185.99891 124.1
[M+HCOO]- 247.99985 150.2
[M+CH3COO]- 262.01550 194.6
[M+Na-2H]- 223.97632 141.4
[M]+ 203.00110 131.3
[M]- 203.00220 131.3
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