CID 3304353

5-tert-butylisoxazole

Structural Information

Molecular Formula
C7H11NO
SMILES
CC(C)(C)C1=CC=NO1
InChI
InChI=1S/C7H11NO/c1-7(2,3)6-4-5-8-9-6/h4-5H,1-3H3
InChIKey
GOYSWVUGDCGCPI-UHFFFAOYSA-N
Compound name
5-tert-butyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

921
Patents

125.08406 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.091336 124.2
[M+Na]+ 148.073278 133.0
[M-H]- 124.076784 127.5
[M+NH4]+ 143.117883 145.9
[M+K]+ 164.047218 133.8
[M+H-H2O]+ 108.081320 119.1
[M+HCOO]- 170.082261 146.6
[M+CH3COO]- 184.097911 169.7
[M+Na-2H]- 146.058726 132.8
[M]+ 125.08351142 126.1
[M]- 125.08460858 126.1
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