CID 6441915

Einecs 264-487-3

Structural Information

Molecular Formula
C35H29ClN6O
SMILES
CCN1C(=C(C(=O)N1C2=CC=CC=C2)/C=C/C3N(C4=NC5=C(C=C(C=C5)Cl)N=C4N3C6=CC=CC=C6)C7=CC=CC=C7)C
InChI
InChI=1S/C35H29ClN6O/c1-3-39-24(2)29(35(43)42(39)28-17-11-6-12-18-28)20-22-32-40(26-13-7-4-8-14-26)33-34(41(32)27-15-9-5-10-16-27)38-31-23-25(36)19-21-30(31)37-33/h4-23,32H,3H2,1-2H3/b22-20+
InChIKey
HHTIAVRAZASDSC-LSDHQDQOSA-N
Compound name
4-[(E)-2-(6-chloro-1,3-diphenyl-2H-imidazo[4,5-b]quinoxalin-2-yl)ethenyl]-1-ethyl-5-methyl-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.20917 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.21645 249.2
[M+Na]+ 607.19839 260.1
[M-H]- 583.20189 259.6
[M+NH4]+ 602.24299 249.8
[M+K]+ 623.17233 247.1
[M+H-H2O]+ 567.20643 232.5
[M+HCOO]- 629.20737 257.0
[M+CH3COO]- 643.22302 254.0
[M+Na-2H]- 605.18384 243.2
[M]+ 584.20862 253.7
[M]- 584.20972 253.7
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.