CID 2777861

3-[(trifluoromethyl)sulphanyl]benzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
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

No literature data available for this compound.

Patent stripe

patents stripe