CID 6450780

3h-pyrazol-3-one, 2,4-dihydro-2-((2-chloro-6h-indolo(2,3-b)quinoxalin-6-yl)acetyl)-5-methyl-4-(phenylmethylene)-

Structural Information

Molecular Formula
C27H18ClN5O2
SMILES
CC\1=NN(C(=O)/C1=C/C2=CC=CC=C2)C(=O)CN3C4=CC=CC=C4C5=NC6=C(C=CC(=C6)Cl)N=C53
InChI
InChI=1S/C27H18ClN5O2/c1-16-20(13-17-7-3-2-4-8-17)27(35)33(31-16)24(34)15-32-23-10-6-5-9-19(23)25-26(32)30-21-12-11-18(28)14-22(21)29-25/h2-14H,15H2,1H3/b20-13+
InChIKey
LYIGNDKLFAUVHI-DEDYPNTBSA-N
Compound name
(4E)-4-benzylidene-2-[2-(2-chloroindolo[2,3-b]quinoxalin-6-yl)acetyl]-5-methylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.1149 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.12218 215.3
[M+Na]+ 502.10412 235.1
[M+NH4]+ 497.14872 222.2
[M+K]+ 518.07806 228.3
[M-H]- 478.10762 220.6
[M+Na-2H]- 500.08957 222.9
[M]+ 479.11435 220.2
[M]- 479.11545 220.2
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.