CID 198828

Dtxsid00949566

Structural Information

Molecular Formula
C9H10N3O
SMILES
C1=CC=C(C=C1)C[N+]2=NOC(=C2)N
InChI
InChI=1S/C9H10N3O/c10-9-7-12(11-13-9)6-8-4-2-1-3-5-8/h1-5,7H,6,10H2/q+1
InChIKey
QIZIGYOACXGIGH-UHFFFAOYSA-N
Compound name
3-benzyloxadiazol-3-ium-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

176.08238 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.089656 135.2
[M+Na]+ 199.071598 143.9
[M-H]- 175.075104 140.2
[M+NH4]+ 194.116203 152.3
[M+K]+ 215.045538 136.7
[M+H-H2O]+ 159.079640 129.9
[M+HCOO]- 221.080581 158.9
[M+CH3COO]- 235.096231 172.9
[M+Na-2H]- 197.057046 145.3
[M]+ 176.08183142 133.8
[M]- 176.08292858 133.8
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