CID 2733373

5100-34-5

Structural Information

Molecular Formula
C6H9NO3
SMILES
CCOC(=O)CCN=C=O
InChI
InChI=1S/C6H9NO3/c1-2-10-6(9)3-4-7-5-8/h2-4H2,1H3
InChIKey
XBSGYVHOINMTIM-UHFFFAOYSA-N
Compound name
ethyl 3-isocyanatopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

945
Patents

143.05824 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.06552 127.0
[M+Na]+ 166.04746 134.6
[M-H]- 142.05096 128.9
[M+NH4]+ 161.09206 149.0
[M+K]+ 182.02140 135.3
[M+H-H2O]+ 126.05550 121.8
[M+HCOO]- 188.05644 153.7
[M+CH3COO]- 202.07209 177.3
[M+Na-2H]- 164.03291 133.7
[M]+ 143.05769 130.9
[M]- 143.05879 130.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe