CID 3547421

302912-43-2

Structural Information

Molecular Formula
C8H3F4NS
SMILES
C1=CC(=C(C=C1N=C=S)C(F)(F)F)F
InChI
InChI=1S/C8H3F4NS/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H
InChIKey
QBKIGUJFPYMZPS-UHFFFAOYSA-N
Compound name
1-fluoro-4-isothiocyanato-2-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

220.99223 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.99951 150.5
[M+Na]+ 243.98145 158.5
[M+NH4]+ 239.02605 155.7
[M+K]+ 259.95539 151.2
[M-H]- 219.98495 147.3
[M+Na-2H]- 241.96690 153.8
[M]+ 220.99168 150.8
[M]- 220.99278 150.8
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