CID 4074261

4-methyl-3-(trifluoromethyl)phenyl isothiocyanate

Structural Information

Molecular Formula
C9H6F3NS
SMILES
CC1=C(C=C(C=C1)N=C=S)C(F)(F)F
InChI
InChI=1S/C9H6F3NS/c1-6-2-3-7(13-5-14)4-8(6)9(10,11)12/h2-4H,1H3
InChIKey
VMHJLSOAWHGDMT-UHFFFAOYSA-N
Compound name
4-isothiocyanato-1-methyl-2-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

217.0173 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.02458 148.7
[M+Na]+ 240.00652 158.1
[M+NH4]+ 235.05112 155.2
[M+K]+ 255.98046 150.1
[M-H]- 216.01002 147.1
[M+Na-2H]- 237.99197 153.0
[M]+ 217.01675 149.8
[M]- 217.01785 149.8
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