CID 137134

4-(trifluoromethyl)phenyl isothiocyanate

Structural Information

Molecular Formula
C8H4F3NS
SMILES
C1=CC(=CC=C1C(F)(F)F)N=C=S
InChI
InChI=1S/C8H4F3NS/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-4H
InChIKey
DQEVDFQAYLIBRD-UHFFFAOYSA-N
Compound name
1-isothiocyanato-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

702
Patents

203.00165 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.00893 143.7
[M+Na]+ 225.99087 153.0
[M+NH4]+ 221.03547 150.3
[M+K]+ 241.96481 145.1
[M-H]- 201.99437 142.1
[M+Na-2H]- 223.97632 148.5
[M]+ 203.00110 144.8
[M]- 203.00220 144.8
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