CID 135770482

119457-25-9

Structural Information

Molecular Formula
C27H18BrN5O3
SMILES
CC\1=NN(C(=O)/C1=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/C27H18BrN5O3/c1-15-19(12-16-6-9-18(34)10-7-16)27(36)33(31-15)24(35)14-32-23-11-8-17(28)13-20(23)25-26(32)30-22-5-3-2-4-21(22)29-25/h2-13,34H,14H2,1H3/b19-12+
InChIKey
IFGMBMORYBEWDK-XDHOZWIPSA-N
Compound name
(4E)-2-[2-(9-bromoindolo[3,2-b]quinoxalin-6-yl)acetyl]-4-[(4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

539.0593 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.06658 228.3
[M+Na]+ 562.04852 235.9
[M+NH4]+ 557.09312 230.3
[M+K]+ 578.02246 236.1
[M-H]- 538.05202 230.5
[M+Na-2H]- 560.03397 230.0
[M]+ 539.05875 229.0
[M]- 539.05985 229.0
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.