CID 2748796

5-(bromomethyl)-3-phenylisoxazole

Structural Information

Molecular Formula
C10H8BrNO
SMILES
C1=CC=C(C=C1)C2=NOC(=C2)CBr
InChI
InChI=1S/C10H8BrNO/c11-7-9-6-10(12-13-9)8-4-2-1-3-5-8/h1-6H,7H2
InChIKey
ANRMBFFXQKJEIS-UHFFFAOYSA-N
Compound name
5-(bromomethyl)-3-phenyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

236.97893 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.98621 143.2
[M+Na]+ 259.96815 155.6
[M-H]- 235.97165 152.1
[M+NH4]+ 255.01275 163.8
[M+K]+ 275.94209 146.0
[M+H-H2O]+ 219.97619 142.9
[M+HCOO]- 281.97713 165.3
[M+CH3COO]- 295.99278 159.1
[M+Na-2H]- 257.95360 151.7
[M]+ 236.97838 163.3
[M]- 236.97948 163.3
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