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]+ 232.033156 145.2
[M+Na]+ 254.015098 157.8
[M-H]- 230.018604 151.0
[M+NH4]+ 249.059703 166.7
[M+K]+ 269.989038 148.3
[M+H-H2O]+ 214.023140 145.1
[M+HCOO]- 276.024081 166.1
[M+CH3COO]- 290.039731 188.4
[M+Na-2H]- 252.000546 151.5
[M]+ 231.02533142 167.4
[M]- 231.02642858 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.