CID 21483704

4-(1,2,4-oxadiazol-3-yl)aniline

Structural Information

Molecular Formula
C8H7N3O
SMILES
C1=CC(=CC=C1C2=NOC=N2)N
InChI
InChI=1S/C8H7N3O/c9-7-3-1-6(2-4-7)8-10-5-12-11-8/h1-5H,9H2
InChIKey
KGUZRMOXECFUGA-UHFFFAOYSA-N
Compound name
4-(1,2,4-oxadiazol-3-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

64
Patents

161.05891 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.06619 129.9
[M+Na]+ 184.04813 139.3
[M-H]- 160.05163 134.8
[M+NH4]+ 179.09273 147.9
[M+K]+ 200.02207 137.7
[M+H-H2O]+ 144.05617 122.0
[M+HCOO]- 206.05711 154.2
[M+CH3COO]- 220.07276 144.1
[M+Na-2H]- 182.03358 138.1
[M]+ 161.05836 129.4
[M]- 161.05946 129.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe