CID 12174845

5-(bromomethyl)-3-ethylisoxazole

Structural Information

Molecular Formula
C6H8BrNO
SMILES
CCC1=NOC(=C1)CBr
InChI
InChI=1S/C6H8BrNO/c1-2-5-3-6(4-7)9-8-5/h3H,2,4H2,1H3
InChIKey
YCZVNYPFSNGXGJ-UHFFFAOYSA-N
Compound name
5-(bromomethyl)-3-ethyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

188.97893 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.98621 131.6
[M+Na]+ 211.96815 144.5
[M-H]- 187.97165 137.6
[M+NH4]+ 207.01275 154.4
[M+K]+ 227.94209 135.9
[M+H-H2O]+ 171.97619 131.9
[M+HCOO]- 233.97713 153.5
[M+CH3COO]- 247.99278 179.0
[M+Na-2H]- 209.95360 140.2
[M]+ 188.97838 152.5
[M]- 188.97948 152.5
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