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]+ 143.10532 127.7
[M+Na]+ 165.08726 136.4
[M-H]- 141.09076 129.4
[M+NH4]+ 160.13186 146.6
[M+K]+ 181.06120 130.8
[M+H-H2O]+ 125.09530 123.5
[M+HCOO]- 187.09624 150.8
[M+CH3COO]- 201.11189 168.3
[M+Na-2H]- 163.07271 137.1
[M]+ 142.09749 127.6
[M]- 142.09859 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