CID 12056873

4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)aniline

Structural Information

Molecular Formula
C12H15N3O
SMILES
CC(C)(C)C1=NC(=NO1)C2=CC=C(C=C2)N
InChI
InChI=1S/C12H15N3O/c1-12(2,3)11-14-10(15-16-11)8-4-6-9(13)7-5-8/h4-7H,13H2,1-3H3
InChIKey
YZTPLJDEDDWRFY-UHFFFAOYSA-N
Compound name
4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

217.1215 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.128776 149.8
[M+Na]+ 240.110718 158.9
[M-H]- 216.114224 154.9
[M+NH4]+ 235.155323 166.0
[M+K]+ 256.084658 156.8
[M+H-H2O]+ 200.118760 142.2
[M+HCOO]- 262.119701 171.2
[M+CH3COO]- 276.135351 189.5
[M+Na-2H]- 238.096166 155.8
[M]+ 217.12095142 150.5
[M]- 217.12204858 150.5
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