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

55
Patents

123.03203 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.039306 135.9
[M+Na]+ 146.021248 145.6
[M-H]- 122.024754 137.7
[M+NH4]+ 141.065853 150.6
[M+K]+ 161.995188 144.4
[M+H-H2O]+ 106.029290 122.4
[M+HCOO]- 168.030231 147.6
[M+CH3COO]- 182.045881 204.0
[M+Na-2H]- 144.006696 139.0
[M]+ 123.03148142 129.3
[M]- 123.03257858 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