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 218.9
[M+Na]+ 502.10412 231.9
[M-H]- 478.10762 226.6
[M+NH4]+ 497.14872 226.9
[M+K]+ 518.07806 221.4
[M+H-H2O]+ 462.11216 206.2
[M+HCOO]- 524.11310 229.8
[M+CH3COO]- 538.12875 227.0
[M+Na-2H]- 500.08957 217.6
[M]+ 479.11435 225.7
[M]- 479.11545 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.