CID 9613

1-fluoro-4-isocyanatobutane

Structural Information

Molecular Formula
C5H8FNO
SMILES
C(CCF)CN=C=O
InChI
InChI=1S/C5H8FNO/c6-3-1-2-4-7-5-8/h1-4H2
InChIKey
WPILDNCAFFGLCC-UHFFFAOYSA-N
Compound name
1-fluoro-4-isocyanatobutane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

117.05899 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.06627 119.8
[M+Na]+ 140.04821 127.7
[M-H]- 116.05171 120.3
[M+NH4]+ 135.09281 142.9
[M+K]+ 156.02215 127.6
[M+H-H2O]+ 100.05625 114.1
[M+HCOO]- 162.05719 146.1
[M+CH3COO]- 176.07284 173.9
[M+Na-2H]- 138.03366 127.8
[M]+ 117.05844 120.7
[M]- 117.05954 120.7
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

No patent data available for this compound.