CID 12017510

1-ethoxy-2-isocyanatoethane

Structural Information

Molecular Formula
C5H9NO2
SMILES
CCOCCN=C=O
InChI
InChI=1S/C5H9NO2/c1-2-8-4-3-6-5-7/h2-4H2,1H3
InChIKey
BPMWGYVGVKSICP-UHFFFAOYSA-N
Compound name
1-ethoxy-2-isocyanatoethane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

115.06333 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.07061 122.0
[M+Na]+ 138.05255 132.2
[M+NH4]+ 133.09715 129.8
[M+K]+ 154.02649 126.5
[M-H]- 114.05605 122.0
[M+Na-2H]- 136.03800 126.6
[M]+ 115.06278 123.1
[M]- 115.06388 123.1
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