CID 28394698

1-fluoro-4-(2-isothiocyanatoethyl)benzene

Structural Information

Molecular Formula
C9H8FNS
SMILES
C1=CC(=CC=C1CCN=C=S)F
InChI
InChI=1S/C9H8FNS/c10-9-3-1-8(2-4-9)5-6-11-7-12/h1-4H,5-6H2
InChIKey
ZNXRFHTVDQAAAB-UHFFFAOYSA-N
Compound name
1-fluoro-4-(2-isothiocyanatoethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

181.03615 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.04343 136.9
[M+Na]+ 204.02537 149.0
[M+NH4]+ 199.06997 145.9
[M+K]+ 219.99931 139.1
[M-H]- 180.02887 139.2
[M+Na-2H]- 202.01082 143.8
[M]+ 181.03560 139.7
[M]- 181.03670 139.7
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