CID 3088829

119457-34-0

Structural Information

Molecular Formula
C28H21BrN6O2
SMILES
CC\1=NN(C(=O)/C1=C(/C)\C2=CC=C(C=C2)N)C(=O)CN3C4=C(C=C(C=C4)Br)C5=NC6=CC=CC=C6N=C53
InChI
InChI=1S/C28H21BrN6O2/c1-15(17-7-10-19(30)11-8-17)25-16(2)33-35(28(25)37)24(36)14-34-23-12-9-18(29)13-20(23)26-27(34)32-22-6-4-3-5-21(22)31-26/h3-13H,14,30H2,1-2H3/b25-15-
InChIKey
SFKLTAOOAPCRLX-MYYYXRDXSA-N
Compound name
(4Z)-4-[1-(4-aminophenyl)ethylidene]-2-[2-(9-bromoindolo[3,2-b]quinoxalin-6-yl)acetyl]-5-methylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.09094 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.09822 226.9
[M+Na]+ 575.08016 239.4
[M-H]- 551.08366 237.0
[M+NH4]+ 570.12476 235.0
[M+K]+ 591.05410 225.4
[M+H-H2O]+ 535.08820 222.8
[M+HCOO]- 597.08914 239.8
[M+CH3COO]- 611.10479 235.7
[M+Na-2H]- 573.06561 225.7
[M]+ 552.09039 248.0
[M]- 552.09149 248.0
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.