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

18
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

literature stripe

Patent stripe

patents stripe