CID 6450784

119457-24-8

Structural Information

Molecular Formula
C27H18BrN5O2
SMILES
CC\1=NN(C(=O)/C1=C/C2=CC=CC=C2)C(=O)CN3C4=C(C=C(C=C4)Br)C5=NC6=CC=CC=C6N=C53
InChI
InChI=1S/C27H18BrN5O2/c1-16-19(13-17-7-3-2-4-8-17)27(35)33(31-16)24(34)15-32-23-12-11-18(28)14-20(23)25-26(32)30-22-10-6-5-9-21(22)29-25/h2-14H,15H2,1H3/b19-13+
InChIKey
OBCRXNFLTYMEMF-CPNJWEJPSA-N
Compound name
(4E)-4-benzylidene-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

523.0644 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.07168 220.8
[M+Na]+ 546.05362 234.6
[M-H]- 522.05712 231.0
[M+NH4]+ 541.09822 230.4
[M+K]+ 562.02756 220.4
[M+H-H2O]+ 506.06166 216.7
[M+HCOO]- 568.06260 234.6
[M+CH3COO]- 582.07825 230.5
[M+Na-2H]- 544.03907 221.1
[M]+ 523.06385 243.0
[M]- 523.06495 243.0
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.