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]+ 480.122176 218.9
[M+Na]+ 502.104118 231.9
[M-H]- 478.107624 226.6
[M+NH4]+ 497.148723 226.9
[M+K]+ 518.078058 221.4
[M+H-H2O]+ 462.112160 206.2
[M+HCOO]- 524.113101 229.8
[M+CH3COO]- 538.128751 227.0
[M+Na-2H]- 500.089566 217.6
[M]+ 479.11435142 225.7
[M]- 479.11544858 225.7
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.