CID 5204802

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

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

169
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 130.2
[M+Na]+ 188.04821 138.8
[M-H]- 164.05171 134.2
[M+NH4]+ 183.09281 151.4
[M+K]+ 204.02215 136.7
[M+H-H2O]+ 148.05625 123.3
[M+HCOO]- 210.05719 157.0
[M+CH3COO]- 224.07284 182.2
[M+Na-2H]- 186.03366 138.1
[M]+ 165.05844 130.5
[M]- 165.05954 130.5
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