CID 64158088

5-(bromomethyl)-3-(3-methylphenyl)-1,2-oxazole

Structural Information

Molecular Formula
C11H10BrNO
SMILES
CC1=CC(=CC=C1)C2=NOC(=C2)CBr
InChI
InChI=1S/C11H10BrNO/c1-8-3-2-4-9(5-8)11-6-10(7-12)14-13-11/h2-6H,7H2,1H3
InChIKey
SMCVPXQIACFZMY-UHFFFAOYSA-N
Compound name
5-(bromomethyl)-3-(3-methylphenyl)-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.99458 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.001856 147.6
[M+Na]+ 273.983798 160.5
[M-H]- 249.987304 156.7
[M+NH4]+ 269.028403 168.0
[M+K]+ 289.957738 150.6
[M+H-H2O]+ 233.991840 147.3
[M+HCOO]- 295.992781 169.4
[M+CH3COO]- 310.008431 163.5
[M+Na-2H]- 271.969246 154.9
[M]+ 250.99403142 168.4
[M]- 250.99512858 168.4
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.