CID 171055

5-oxo-2(5h)-isoxazolepropanenitrile

Structural Information

Molecular Formula
C6H6N2O2
SMILES
C1=CN(OC1=O)CCC#N
InChI
InChI=1S/C6H6N2O2/c7-3-1-4-8-5-2-6(9)10-8/h2,5H,1,4H2
InChIKey
DNSSEQBYSHSUGR-UHFFFAOYSA-N
Compound name
3-(5-oxo-1,2-oxazol-2-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

138.04292 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.05020 121.3
[M+Na]+ 161.03214 132.7
[M-H]- 137.03564 123.9
[M+NH4]+ 156.07674 140.1
[M+K]+ 177.00608 132.1
[M+H-H2O]+ 121.04018 108.4
[M+HCOO]- 183.04112 142.2
[M+CH3COO]- 197.05677 183.9
[M+Na-2H]- 159.01759 128.7
[M]+ 138.04237 119.0
[M]- 138.04347 119.0
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

No patent data available for this compound.