CID 2054860

Methyl 4-amino-1,2,5-oxadiazole-3-carboxylate

Structural Information

Molecular Formula
C4H5N3O3
SMILES
COC(=O)C1=NON=C1N
InChI
InChI=1S/C4H5N3O3/c1-9-4(8)2-3(5)7-10-6-2/h1H3,(H2,5,7)
InChIKey
PNFAQDARRSPFKS-UHFFFAOYSA-N
Compound name
methyl 4-amino-1,2,5-oxadiazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

143.0331 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.040376 124.4
[M+Na]+ 166.022318 133.8
[M-H]- 142.025824 126.3
[M+NH4]+ 161.066923 143.2
[M+K]+ 181.996258 135.0
[M+H-H2O]+ 126.030360 117.5
[M+HCOO]- 188.031301 148.0
[M+CH3COO]- 202.046951 172.4
[M+Na-2H]- 164.007766 131.0
[M]+ 143.03255142 126.2
[M]- 143.03364858 126.2
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