CID 6450781

119457-14-6

Structural Information

Molecular Formula
C28H20ClN5O3
SMILES
CC\1=NN(C(=O)/C1=C/C2=CC=C(C=C2)OC)C(=O)CN3C4=CC=CC=C4C5=NC6=C(C=CC(=C6)Cl)N=C53
InChI
InChI=1S/C28H20ClN5O3/c1-16-21(13-17-7-10-19(37-2)11-8-17)28(36)34(32-16)25(35)15-33-24-6-4-3-5-20(24)26-27(33)31-22-12-9-18(29)14-23(22)30-26/h3-14H,15H2,1-2H3/b21-13+
InChIKey
ZMQIYWJHYGRLAL-FYJGNVAPSA-N
Compound name
(4E)-2-[2-(2-chloroindolo[2,3-b]quinoxalin-6-yl)acetyl]-4-[(4-methoxyphenyl)methylidene]-5-methylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.12546 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.13274 223.4
[M+Na]+ 532.11468 242.8
[M+NH4]+ 527.15928 229.5
[M+K]+ 548.08862 236.5
[M-H]- 508.11818 228.3
[M+Na-2H]- 530.10013 230.0
[M]+ 509.12491 228.0
[M]- 509.12601 228.0
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.