CID 511135

3-[1-(4-bromophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-1-(2,3-dibromopropyl)quinoxalin-2-one

Structural Information

Molecular Formula
C21H17Br3N4O2
SMILES
C1=CC=C2C(=C1)N=C(C(=O)N2CC(CBr)Br)C3=NN(C(=C3)CO)C4=CC=C(C=C4)Br
InChI
InChI=1S/C21H17Br3N4O2/c22-10-14(24)11-27-19-4-2-1-3-17(19)25-20(21(27)30)18-9-16(12-29)28(26-18)15-7-5-13(23)6-8-15/h1-9,14,29H,10-12H2
InChIKey
XELHNCOFWMKHQA-UHFFFAOYSA-N
Compound name
3-[1-(4-bromophenyl)-5-(hydroxymethyl)pyrazol-3-yl]-1-(2,3-dibromopropyl)quinoxalin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

593.89014 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.89742 173.0
[M+Na]+ 616.87936 179.8
[M-H]- 592.88286 179.2
[M+NH4]+ 611.92396 180.7
[M+K]+ 632.85330 166.4
[M+H-H2O]+ 576.88740 187.5
[M+HCOO]- 638.88834 180.1
[M+CH3COO]- 652.90399 181.5
[M+Na-2H]- 614.86481 175.8
[M]+ 593.88959 215.5
[M]- 593.89069 215.5
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

No patent data available for this compound.