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

9
Patents

181.03615 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.043426 133.4
[M+Na]+ 204.025368 142.3
[M-H]- 180.028874 137.5
[M+NH4]+ 199.069973 154.6
[M+K]+ 219.999308 138.5
[M+H-H2O]+ 164.033410 126.4
[M+HCOO]- 226.034351 154.4
[M+CH3COO]- 240.050001 184.1
[M+Na-2H]- 202.010816 137.8
[M]+ 181.03560142 134.4
[M]- 181.03669858 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