CID 15123

Allyl isocyanate

Structural Information

Molecular Formula
C4H5NO
SMILES
C=CCN=C=O
InChI
InChI=1S/C4H5NO/c1-2-3-5-4-6/h2H,1,3H2
InChIKey
HXBPYFMVGFDZFT-UHFFFAOYSA-N
Compound name
3-isocyanatoprop-1-ene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

36
References

15806
Patents

83.03712 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 84.044396 111.2
[M+Na]+ 106.026338 119.8
[M-H]- 82.029844 113.4
[M+NH4]+ 101.070943 135.6
[M+K]+ 122.000278 119.8
[M+H-H2O]+ 66.034380 106.9
[M+HCOO]- 128.035321 139.1
[M+CH3COO]- 142.050971 167.1
[M+Na-2H]- 104.011786 120.3
[M]+ 83.03657142 112.2
[M]- 83.03766858 112.2
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