CID 216814

37744-08-4

Structural Information

Molecular Formula
C12H16N3O3
SMILES
COC1=C(C=C(C=C1)CC[N+]2=NOC(=C2)N)OC
InChI
InChI=1S/C12H16N3O3/c1-16-10-4-3-9(7-11(10)17-2)5-6-15-8-12(13)18-14-15/h3-4,7-8H,5-6,13H2,1-2H3/q+1
InChIKey
XRFVHWYJAMIALI-UHFFFAOYSA-N
Compound name
3-[2-(3,4-dimethoxyphenyl)ethyl]oxadiazol-3-ium-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

250.11917 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.12645 155.9
[M+Na]+ 273.10839 164.8
[M-H]- 249.11189 161.2
[M+NH4]+ 268.15299 170.4
[M+K]+ 289.08233 157.8
[M+H-H2O]+ 233.11643 150.1
[M+HCOO]- 295.11737 178.9
[M+CH3COO]- 309.13302 188.4
[M+Na-2H]- 271.09384 163.1
[M]+ 250.11862 159.0
[M]- 250.11972 159.0
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