CID 9850

3-fluoropropyl isocyanate

Structural Information

Molecular Formula
C4H6FNO
SMILES
C(CN=C=O)CF
InChI
InChI=1S/C4H6FNO/c5-2-1-3-6-4-7/h1-3H2
InChIKey
QNUBQVQVKVHSFL-UHFFFAOYSA-N
Compound name
1-fluoro-3-isocyanatopropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

103.04334 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 104.05062 115.2
[M+Na]+ 126.03256 123.4
[M-H]- 102.03606 115.8
[M+NH4]+ 121.07716 138.8
[M+K]+ 142.00650 123.6
[M+H-H2O]+ 86.040600 109.7
[M+HCOO]- 148.04154 141.8
[M+CH3COO]- 162.05719 170.8
[M+Na-2H]- 124.01801 123.7
[M]+ 103.04279 115.6
[M]- 103.04389 115.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe