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 128.9
[M+Na]+ 190.00972 138.2
[M-H]- 166.01322 133.1
[M+NH4]+ 185.05432 150.6
[M+K]+ 205.98366 134.7
[M+H-H2O]+ 150.01776 122.1
[M+HCOO]- 212.01870 150.2
[M+CH3COO]- 226.03435 181.0
[M+Na-2H]- 187.99517 133.8
[M]+ 167.01995 129.5
[M]- 167.02105 129.5
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