CID 13975638

1-(isothiocyanatomethyl)-3-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C9H6F3NS
SMILES
C1=CC(=CC(=C1)C(F)(F)F)CN=C=S
InChI
InChI=1S/C9H6F3NS/c10-9(11,12)8-3-1-2-7(4-8)5-13-6-14/h1-4H,5H2
InChIKey
ROXHCSQEJLPTSB-UHFFFAOYSA-N
Compound name
1-(isothiocyanatomethyl)-3-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

217.0173 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.02458 139.4
[M+Na]+ 240.00652 148.7
[M-H]- 216.01002 140.8
[M+NH4]+ 235.05112 159.0
[M+K]+ 255.98046 144.5
[M+H-H2O]+ 200.01456 130.8
[M+HCOO]- 262.01550 156.7
[M+CH3COO]- 276.03115 189.2
[M+Na-2H]- 237.99197 143.2
[M]+ 217.01675 137.4
[M]- 217.01785 137.4
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

No patent data available for this compound.