CID 2737275

3-fluorobenzyl isothiocyanate

Structural Information

Molecular Formula
C8H6FNS
SMILES
C1=CC(=CC(=C1)F)CN=C=S
InChI
InChI=1S/C8H6FNS/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2
InChIKey
CCKNPKNHNFDGND-UHFFFAOYSA-N
Compound name
1-fluoro-3-(isothiocyanatomethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

427
Patents

167.0205 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.02778 132.5
[M+Na]+ 190.00972 144.8
[M+NH4]+ 185.05432 141.7
[M+K]+ 205.98366 135.1
[M-H]- 166.01322 134.9
[M+Na-2H]- 187.99517 139.6
[M]+ 167.01995 135.3
[M]- 167.02105 135.3
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