CID 8022

Ethyl isocyanate

Structural Information

Molecular Formula
C3H5NO
SMILES
CCN=C=O
InChI
InChI=1S/C3H5NO/c1-2-4-3-5/h2H2,1H3
InChIKey
WUDNUHPRLBTKOJ-UHFFFAOYSA-N
Compound name
isocyanatoethane
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

16
References

34862
Patents

71.03712 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 72.044396 108.1
[M+Na]+ 94.026338 116.8
[M-H]- 70.029844 110.4
[M+NH4]+ 89.070943 133.1
[M+K]+ 110.00028 117.7
[M+H-H2O]+ 54.034380 103.9
[M+HCOO]- 116.03532 136.1
[M+CH3COO]- 130.05097 165.0
[M+Na-2H]- 92.011786 117.8
[M]+ 71.036571 109.4
[M]- 71.037669 109.4
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