CID 14972819

Propargyl cyanoacetate

Structural Information

Molecular Formula
C6H5NO2
SMILES
C#CCOC(=O)CC#N
InChI
InChI=1S/C6H5NO2/c1-2-5-9-6(8)3-4-7/h1H,3,5H2
InChIKey
RYCIJJSIVMERND-UHFFFAOYSA-N
Compound name
prop-2-ynyl 2-cyanoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

123.03203 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.03931 135.9
[M+Na]+ 146.02125 145.6
[M-H]- 122.02475 137.7
[M+NH4]+ 141.06585 150.6
[M+K]+ 161.99519 144.4
[M+H-H2O]+ 106.02929 122.4
[M+HCOO]- 168.03023 147.6
[M+CH3COO]- 182.04588 204.0
[M+Na-2H]- 144.00670 139.0
[M]+ 123.03148 129.3
[M]- 123.03258 129.3
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

patents stripe