CID 379410

4-(3-aminopropyl)-1,2,5-oxadiazole-3-carboxylic acid

Structural Information

Molecular Formula
C6H9N3O3
SMILES
C(CC1=NON=C1C(=O)O)CN
InChI
InChI=1S/C6H9N3O3/c7-3-1-2-4-5(6(10)11)9-12-8-4/h1-3,7H2,(H,10,11)
InChIKey
VQSAOMMZQDDRTG-UHFFFAOYSA-N
Compound name
4-(3-aminopropyl)-1,2,5-oxadiazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

171.06439 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.071666 134.1
[M+Na]+ 194.053608 142.2
[M-H]- 170.057114 134.2
[M+NH4]+ 189.098213 151.0
[M+K]+ 210.027548 141.9
[M+H-H2O]+ 154.061650 127.0
[M+HCOO]- 216.062591 155.6
[M+CH3COO]- 230.078241 176.7
[M+Na-2H]- 192.039056 139.2
[M]+ 171.06384142 134.9
[M]- 171.06493858 134.9
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

No patent data available for this compound.