CID 547454

4-amino-1,2,5-oxadiazole-3-carboxylic acid

Structural Information

Molecular Formula
C3H3N3O3
SMILES
C1(=NON=C1N)C(=O)O
InChI
InChI=1S/C3H3N3O3/c4-2-1(3(7)8)5-9-6-2/h(H2,4,6)(H,7,8)
InChIKey
YOXIXLVJYMCCIB-UHFFFAOYSA-N
Compound name
4-amino-1,2,5-oxadiazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

200
Patents

129.01744 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.02472 120.3
[M+Na]+ 152.00666 129.7
[M-H]- 128.01016 120.9
[M+NH4]+ 147.05126 138.8
[M+K]+ 167.98060 130.1
[M+H-H2O]+ 112.01470 113.8
[M+HCOO]- 174.01564 142.7
[M+CH3COO]- 188.03129 167.6
[M+Na-2H]- 149.99211 126.9
[M]+ 129.01689 120.0
[M]- 129.01799 120.0
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

patents stripe