CID 1489521

2-(phenylthio)-5-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C14H8F3NS
SMILES
C1=CC=C(C=C1)SC2=C(C=C(C=C2)C(F)(F)F)C#N
InChI
InChI=1S/C14H8F3NS/c15-14(16,17)11-6-7-13(10(8-11)9-18)19-12-4-2-1-3-5-12/h1-8H
InChIKey
GLHKBIKSXBHAAO-UHFFFAOYSA-N
Compound name
2-phenylsulfanyl-5-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

279.03296 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.04024 162.1
[M+Na]+ 302.02218 173.6
[M-H]- 278.02568 164.7
[M+NH4]+ 297.06678 177.0
[M+K]+ 317.99612 167.0
[M+H-H2O]+ 262.03022 146.6
[M+HCOO]- 324.03116 173.7
[M+CH3COO]- 338.04681 207.6
[M+Na-2H]- 300.00763 163.9
[M]+ 279.03241 155.3
[M]- 279.03351 155.3
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