CID 11402499

5-(4-bromophenyl)-3-isoxazolecarbaldehyde

Structural Information

Molecular Formula
C10H6BrNO2
SMILES
C1=CC(=CC=C1C2=CC(=NO2)C=O)Br
InChI
InChI=1S/C10H6BrNO2/c11-8-3-1-7(2-4-8)10-5-9(6-13)12-14-10/h1-6H
InChIKey
GXLXRMHJLMLRLG-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-1,2-oxazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

250.95819 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.965466 144.3
[M+Na]+ 273.947408 157.7
[M-H]- 249.950914 153.6
[M+NH4]+ 268.992013 164.5
[M+K]+ 289.921348 148.0
[M+H-H2O]+ 233.955450 144.1
[M+HCOO]- 295.956391 166.8
[M+CH3COO]- 309.972041 188.1
[M+Na-2H]- 271.932856 152.2
[M]+ 250.95764142 165.4
[M]- 250.95873858 165.4
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

patents stripe