CID 134347

2-isocyanatoethyl propionate

Structural Information

Molecular Formula
C6H9NO3
SMILES
CCC(=O)OCCN=C=O
InChI
InChI=1S/C6H9NO3/c1-2-6(9)10-4-3-7-5-8/h2-4H2,1H3
InChIKey
XORYIVGDQQWQCS-UHFFFAOYSA-N
Compound name
2-isocyanatoethyl propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

41
Patents

143.05824 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.06552 129.2
[M+Na]+ 166.04746 138.5
[M+NH4]+ 161.09206 135.8
[M+K]+ 182.02140 133.7
[M-H]- 142.05096 128.1
[M+Na-2H]- 164.03291 132.5
[M]+ 143.05769 129.8
[M]- 143.05879 129.8
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