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 133.4
[M+Na]+ 204.02537 142.3
[M-H]- 180.02887 137.5
[M+NH4]+ 199.06997 154.6
[M+K]+ 219.99931 138.5
[M+H-H2O]+ 164.03341 126.4
[M+HCOO]- 226.03435 154.4
[M+CH3COO]- 240.05000 184.1
[M+Na-2H]- 202.01082 137.8
[M]+ 181.03560 134.4
[M]- 181.03670 134.4
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