CID 50989662

3-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]aniline

Structural Information

Molecular Formula
C12H13N3O2
SMILES
C1COCC1C2=NC(=NO2)C3=CC(=CC=C3)N
InChI
InChI=1S/C12H13N3O2/c13-10-3-1-2-8(6-10)11-14-12(17-15-11)9-4-5-16-7-9/h1-3,6,9H,4-5,7,13H2
InChIKey
HLULASBAAAEZMB-UHFFFAOYSA-N
Compound name
3-[5-(oxolan-3-yl)-1,2,4-oxadiazol-3-yl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.10077 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.10805 148.7
[M+Na]+ 254.08999 156.4
[M-H]- 230.09349 157.1
[M+NH4]+ 249.13459 164.0
[M+K]+ 270.06393 155.4
[M+H-H2O]+ 214.09803 140.8
[M+HCOO]- 276.09897 170.2
[M+CH3COO]- 290.11462 161.6
[M+Na-2H]- 252.07544 152.0
[M]+ 231.10022 147.6
[M]- 231.10132 147.6
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

No patent data available for this compound.