CID 177798730

4-(bromomethyl)-5-methyl-3-(propan-2-yl)-1,2-oxazole

Structural Information

Molecular Formula
C8H12BrNO
SMILES
CC1=C(C(=NO1)C(C)C)CBr
InChI
InChI=1S/C8H12BrNO/c1-5(2)8-7(4-9)6(3)11-10-8/h5H,4H2,1-3H3
InChIKey
ZLFUESMTISVXIB-UHFFFAOYSA-N
Compound name
4-(bromomethyl)-5-methyl-3-propan-2-yl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.01022 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.017496 141.2
[M+Na]+ 239.999438 154.0
[M-H]- 216.002944 147.3
[M+NH4]+ 235.044043 163.2
[M+K]+ 255.973378 145.1
[M+H-H2O]+ 200.007480 141.4
[M+HCOO]- 262.008421 161.5
[M+CH3COO]- 276.024071 186.4
[M+Na-2H]- 237.984886 146.9
[M]+ 217.00967142 162.5
[M]- 217.01076858 162.5
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.