CID 737162

2-(trifluoromethyl)phenyl isothiocyanate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

311
Patents

203.00165 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.00893 134.8
[M+Na]+ 225.99087 144.6
[M-H]- 201.99437 136.5
[M+NH4]+ 221.03547 155.0
[M+K]+ 241.96481 140.6
[M+H-H2O]+ 185.99891 126.5
[M+HCOO]- 247.99985 152.5
[M+CH3COO]- 262.01550 186.2
[M+Na-2H]- 223.97632 139.1
[M]+ 203.00110 132.5
[M]- 203.00220 132.5
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