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

28
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 138.9
[M+Na]+ 240.00652 149.0
[M-H]- 216.01002 140.7
[M+NH4]+ 235.05112 158.8
[M+K]+ 255.98046 144.8
[M+H-H2O]+ 200.01456 130.6
[M+HCOO]- 262.01550 156.2
[M+CH3COO]- 276.03115 190.3
[M+Na-2H]- 237.99197 142.0
[M]+ 217.01675 137.2
[M]- 217.01785 137.2
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