CID 207269

29540-51-0

Structural Information

Molecular Formula
C12H16N3O
SMILES
CC1=C(ON=[N+]1C(C)CC2=CC=CC=C2)N
InChI
InChI=1S/C12H16N3O/c1-9(8-11-6-4-3-5-7-11)15-10(2)12(13)16-14-15/h3-7,9H,8,13H2,1-2H3/q+1
InChIKey
AIXVKIMNTWPZNZ-UHFFFAOYSA-N
Compound name
4-methyl-3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

218.12933 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.13661 150.1
[M+Na]+ 241.11855 158.2
[M-H]- 217.12205 155.1
[M+NH4]+ 236.16315 165.7
[M+K]+ 257.09249 150.6
[M+H-H2O]+ 201.12659 144.6
[M+HCOO]- 263.12753 171.7
[M+CH3COO]- 277.14318 183.8
[M+Na-2H]- 239.10400 156.7
[M]+ 218.12878 149.5
[M]- 218.12988 149.5
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