CID 12963026

2-isocyanatoprop-1-ene

Structural Information

Molecular Formula
C4H5NO
SMILES
CC(=C)N=C=O
InChI
InChI=1S/C4H5NO/c1-4(2)5-3-6/h1H2,2H3
InChIKey
UKQJZQQPMIFNHE-UHFFFAOYSA-N
Compound name
2-isocyanatoprop-1-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

659
Patents

83.03712 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 84.044396 111.7
[M+Na]+ 106.02634 120.0
[M-H]- 82.029844 114.0
[M+NH4]+ 101.07094 136.1
[M+K]+ 122.00028 120.5
[M+H-H2O]+ 66.034380 107.4
[M+HCOO]- 128.03532 138.6
[M+CH3COO]- 142.05097 167.9
[M+Na-2H]- 104.01179 119.5
[M]+ 83.036571 112.0
[M]- 83.037669 112.0
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