CID 9834

3-fluorophenyl isothiocyanate

Structural Information

Molecular Formula
C7H4FNS
SMILES
C1=CC(=CC(=C1)F)N=C=S
InChI
InChI=1S/C7H4FNS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
InChIKey
HDBACITVPQEAGG-UHFFFAOYSA-N
Compound name
1-fluoro-3-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

520
Patents

153.00485 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.01213 128.1
[M+Na]+ 175.99407 140.6
[M+NH4]+ 171.03867 137.4
[M+K]+ 191.96801 131.2
[M-H]- 151.99757 130.5
[M+Na-2H]- 173.97952 135.5
[M]+ 153.00430 131.0
[M]- 153.00540 131.0
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