CID 135449697

Chembl507873

Structural Information

Molecular Formula
C8H7N3O2
SMILES
C1=CC=C(C=C1)C2=NO[N+](=C2N)[O-]
InChI
InChI=1S/C8H7N3O2/c9-8-7(10-13-11(8)12)6-4-2-1-3-5-6/h1-5H,9H2
InChIKey
WAYMHLUIMIRXRD-UHFFFAOYSA-N
Compound name
2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

177.05383 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.06111 133.0
[M+Na]+ 200.04305 142.2
[M-H]- 176.04655 136.9
[M+NH4]+ 195.08765 149.4
[M+K]+ 216.01699 135.6
[M+H-H2O]+ 160.05109 130.2
[M+HCOO]- 222.05203 156.5
[M+CH3COO]- 236.06768 169.7
[M+Na-2H]- 198.02850 142.3
[M]+ 177.05328 130.4
[M]- 177.05438 130.4
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.