CID 550681

Ethyl 2-isocyanatopropionate

Structural Information

Molecular Formula
C6H9NO3
SMILES
CCOC(=O)C(C)N=C=O
InChI
InChI=1S/C6H9NO3/c1-3-10-6(9)5(2)7-4-8/h5H,3H2,1-2H3
InChIKey
PFIQRPNWLUAMOF-UHFFFAOYSA-N
Compound name
ethyl 2-isocyanatopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

167
Patents

143.05824 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.065516 127.4
[M+Na]+ 166.047458 134.7
[M-H]- 142.050964 129.4
[M+NH4]+ 161.092063 149.3
[M+K]+ 182.021398 135.9
[M+H-H2O]+ 126.055500 122.3
[M+HCOO]- 188.056441 153.1
[M+CH3COO]- 202.072091 178.2
[M+Na-2H]- 164.032906 132.9
[M]+ 143.05769142 130.6
[M]- 143.05878858 130.6
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