CID 144050

2-fluorobenzyl isothiocyanate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

167.0205 Da
Monoisotopic Mass

3.5
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

No literature data available for this compound.

Patent stripe

patents stripe