CID 80463556

3-(bromomethyl)-4-ethyl-5-propyl-1,2-oxazole

Structural Information

Molecular Formula
C9H14BrNO
SMILES
CCCC1=C(C(=NO1)CBr)CC
InChI
InChI=1S/C9H14BrNO/c1-3-5-9-7(4-2)8(6-10)11-12-9/h3-6H2,1-2H3
InChIKey
YPBHBBRZBOQVAZ-UHFFFAOYSA-N
Compound name
3-(bromomethyl)-4-ethyl-5-propyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.02588 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.03316 145.2
[M+Na]+ 254.01510 157.8
[M-H]- 230.01860 151.0
[M+NH4]+ 249.05970 166.7
[M+K]+ 269.98904 148.3
[M+H-H2O]+ 214.02314 145.1
[M+HCOO]- 276.02408 166.1
[M+CH3COO]- 290.03973 188.4
[M+Na-2H]- 252.00055 151.5
[M]+ 231.02533 167.4
[M]- 231.02643 167.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.