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
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 |