CID 171473

3-amino-5-tert-butylisoxazole

Structural Information

Molecular Formula

C₇H₁₂N₂O

SMILES

CC(C)(C)C1=CC(=NO1)N

InChI

InChI=1S/C7H12N2O/c1-7(2,3)5-4-6(8)9-10-5/h4H,1-3H3,(H2,8,9)

InChIKey

GGXGVZJHUKEJHO-UHFFFAOYSA-N

Compound name

5-tert-butyl-1,2-oxazol-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1281
Patents: 140.09496 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	141.102236	129.1
[M+Na]+	163.084178	137.9
[M-H]-	139.087684	132.2
[M+NH4]+	158.128783	149.9
[M+K]+	179.058118	138.1
[M+H-H2O]+	123.092220	123.7
[M+HCOO]-	185.093161	151.9
[M+CH3COO]-	199.108811	174.8
[M+Na-2H]-	161.069626	136.2
[M]+	140.09441142	129.5
[M]-	140.09550858	129.5

Literature stripe

literature stripe

Patent stripe

patents stripe