CID 16205353

2-cyano-2-oxoethyl acetate

Structural Information

Molecular Formula
C5H5NO3
SMILES
CC(=O)OCC(=O)C#N
InChI
InChI=1S/C5H5NO3/c1-4(7)9-3-5(8)2-6/h3H2,1H3
InChIKey
KNQXQZSRXRRCIZ-UHFFFAOYSA-N
Compound name
(2-cyano-2-oxoethyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

127.02694 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.034216 122.0
[M+Na]+ 150.016158 131.5
[M-H]- 126.019664 123.2
[M+NH4]+ 145.060763 141.9
[M+K]+ 165.990098 132.2
[M+H-H2O]+ 110.024200 111.0
[M+HCOO]- 172.025141 141.9
[M+CH3COO]- 186.040791 183.9
[M+Na-2H]- 148.001606 127.2
[M]+ 127.02639142 119.3
[M]- 127.02748858 119.3
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

No patent data available for this compound.