CID 9207786

5-(bromomethyl)-3-(4-methoxyphenyl)isoxazole

Structural Information

Molecular Formula
C11H10BrNO2
SMILES
COC1=CC=C(C=C1)C2=NOC(=C2)CBr
InChI
InChI=1S/C11H10BrNO2/c1-14-9-4-2-8(3-5-9)11-6-10(7-12)15-13-11/h2-6H,7H2,1H3
InChIKey
QDQMLRXNRCWYLG-UHFFFAOYSA-N
Compound name
5-(bromomethyl)-3-(4-methoxyphenyl)-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

266.9895 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.996776 150.3
[M+Na]+ 289.978718 163.0
[M-H]- 265.982224 159.5
[M+NH4]+ 285.023323 170.0
[M+K]+ 305.952658 153.7
[M+H-H2O]+ 249.986760 149.8
[M+HCOO]- 311.987701 172.3
[M+CH3COO]- 326.003351 191.7
[M+Na-2H]- 287.964166 157.6
[M]+ 266.98895142 172.4
[M]- 266.99004858 172.4
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