CID 6450785

119457-26-0

Structural Information

Molecular Formula
C28H20BrN5O3
SMILES
CC\1=NN(C(=O)/C1=C/C2=CC=C(C=C2)OC)C(=O)CN3C4=C(C=C(C=C4)Br)C5=NC6=CC=CC=C6N=C53
InChI
InChI=1S/C28H20BrN5O3/c1-16-20(13-17-7-10-19(37-2)11-8-17)28(36)34(32-16)25(35)15-33-24-12-9-18(29)14-21(24)26-27(33)31-23-6-4-3-5-22(23)30-26/h3-14H,15H2,1-2H3/b20-13+
InChIKey
TYZYJMNIQUZGSL-DEDYPNTBSA-N
Compound name
(4E)-2-[2-(9-bromoindolo[3,2-b]quinoxalin-6-yl)acetyl]-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.07495 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.08223 231.6
[M+Na]+ 576.06417 239.5
[M+NH4]+ 571.10877 233.7
[M+K]+ 592.03811 239.2
[M-H]- 552.06767 234.1
[M+Na-2H]- 574.04962 233.5
[M]+ 553.07440 232.5
[M]- 553.07550 232.5
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.