CID 5204802

4-fluorophenethyl isocyanate

Structural Information

Molecular Formula
C9H8FNO
SMILES
C1=CC(=CC=C1CCN=C=O)F
InChI
InChI=1S/C9H8FNO/c10-9-3-1-8(2-4-9)5-6-11-7-12/h1-4H,5-6H2
InChIKey
FDCHHLBMDMJXGM-UHFFFAOYSA-N
Compound name
1-fluoro-4-(2-isocyanatoethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

159
Patents

165.05899 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.06627 133.3
[M+Na]+ 188.04821 145.6
[M+NH4]+ 183.09281 141.5
[M+K]+ 204.02215 138.1
[M-H]- 164.05171 135.0
[M+Na-2H]- 186.03366 140.7
[M]+ 165.05844 135.3
[M]- 165.05954 135.3
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