CID 3088826

119457-31-7

Structural Information

Molecular Formula
C28H20BrN5O3
SMILES
CC\1=NN(C(=O)/C1=C(/C)\C2=CC=C(C=C2)O)C(=O)CN3C4=C(C=C(C=C4)Br)C5=NC6=CC=CC=C6N=C53
InChI
InChI=1S/C28H20BrN5O3/c1-15(17-7-10-19(35)11-8-17)25-16(2)32-34(28(25)37)24(36)14-33-23-12-9-18(29)13-20(23)26-27(33)31-22-6-4-3-5-21(22)30-26/h3-13,35H,14H2,1-2H3/b25-15-
InChIKey
JNLRHGDSAUZODJ-MYYYXRDXSA-N
Compound name
(4Z)-2-[2-(9-bromoindolo[3,2-b]quinoxalin-6-yl)acetyl]-4-[1-(4-hydroxyphenyl)ethylidene]-5-methylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.07495 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.08223 230.0
[M+Na]+ 576.06417 237.1
[M+NH4]+ 571.10877 231.7
[M+K]+ 592.03811 237.9
[M-H]- 552.06767 232.0
[M+Na-2H]- 574.04962 231.3
[M]+ 553.07440 230.5
[M]- 553.07550 230.5
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.