CID 198871

3483-14-5

Structural Information

Molecular Formula
C6H12N3O
SMILES
CCCC[N+]1=NOC(=C1)N
InChI
InChI=1S/C6H12N3O/c1-2-3-4-9-5-6(7)10-8-9/h5H,2-4,7H2,1H3/q+1
InChIKey
HMIRQNJERSQUED-UHFFFAOYSA-N
Compound name
3-butyloxadiazol-3-ium-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

142.09804 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.105316 127.7
[M+Na]+ 165.087258 136.4
[M-H]- 141.090764 129.4
[M+NH4]+ 160.131863 146.6
[M+K]+ 181.061198 130.8
[M+H-H2O]+ 125.095300 123.5
[M+HCOO]- 187.096241 150.8
[M+CH3COO]- 201.111891 168.3
[M+Na-2H]- 163.072706 137.1
[M]+ 142.09749142 127.6
[M]- 142.09858858 127.6
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

patents stripe