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

578
Patents

153.00485 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.012126 124.3
[M+Na]+ 175.994068 134.1
[M-H]- 151.997574 128.8
[M+NH4]+ 171.038673 146.6
[M+K]+ 191.968008 130.9
[M+H-H2O]+ 136.002110 117.8
[M+HCOO]- 198.003051 146.0
[M+CH3COO]- 212.018701 178.0
[M+Na-2H]- 173.979516 129.7
[M]+ 153.00430142 124.6
[M]- 153.00539858 124.6
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