CID 6450782

119457-15-7

Structural Information

Molecular Formula
C29H23ClN6O2
SMILES
CC\1=NN(C(=O)/C1=C/C2=CC=C(C=C2)N(C)C)C(=O)CN3C4=CC=CC=C4C5=NC6=C(C=CC(=C6)Cl)N=C53
InChI
InChI=1S/C29H23ClN6O2/c1-17-22(14-18-8-11-20(12-9-18)34(2)3)29(38)36(33-17)26(37)16-35-25-7-5-4-6-21(25)27-28(35)32-23-13-10-19(30)15-24(23)31-27/h4-15H,16H2,1-3H3/b22-14+
InChIKey
MRODPMFPDKSGPO-HYARGMPZSA-N
Compound name
(4E)-2-[2-(2-chloroindolo[2,3-b]quinoxalin-6-yl)acetyl]-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.1571 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.16438 230.2
[M+Na]+ 545.14632 242.0
[M-H]- 521.14982 239.3
[M+NH4]+ 540.19092 236.9
[M+K]+ 561.12026 232.7
[M+H-H2O]+ 505.15436 217.3
[M+HCOO]- 567.15530 241.8
[M+CH3COO]- 581.17095 237.8
[M+Na-2H]- 543.13177 227.9
[M]+ 522.15655 238.7
[M]- 522.15765 238.7
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.