CID 206085

1-(5-amino-1,2,4-oxadiazol-3-yl)ethanone

Structural Information

Molecular Formula
C4H5N3O2
SMILES
CC(=O)C1=NOC(=N1)N
InChI
InChI=1S/C4H5N3O2/c1-2(8)3-6-4(5)9-7-3/h1H3,(H2,5,6,7)
InChIKey
JLCNFOBYKXAGSB-UHFFFAOYSA-N
Compound name
1-(5-amino-1,2,4-oxadiazol-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

127.03818 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.045456 121.6
[M+Na]+ 150.027398 131.2
[M-H]- 126.030904 123.5
[M+NH4]+ 145.072003 141.1
[M+K]+ 166.001338 131.8
[M+H-H2O]+ 110.035440 114.9
[M+HCOO]- 172.036381 145.1
[M+CH3COO]- 186.052031 170.9
[M+Na-2H]- 148.012846 128.2
[M]+ 127.03763142 122.1
[M]- 127.03872858 122.1
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

patents stripe