CID 3088816

119457-21-5

Structural Information

Molecular Formula
C29H22ClN5O2
SMILES
CC1=CC=C(C=C1)/C(=C\2/C(=NN(C2=O)C(=O)CN3C4=CC=CC=C4C5=NC6=C(C=CC(=C6)Cl)N=C53)C)/C
InChI
InChI=1S/C29H22ClN5O2/c1-16-8-10-19(11-9-16)17(2)26-18(3)33-35(29(26)37)25(36)15-34-24-7-5-4-6-21(24)27-28(34)32-22-13-12-20(30)14-23(22)31-27/h4-14H,15H2,1-3H3/b26-17-
InChIKey
KRCPAMYGDLKMNP-ONUIUJJFSA-N
Compound name
(4Z)-2-[2-(2-chloroindolo[2,3-b]quinoxalin-6-yl)acetyl]-5-methyl-4-[1-(4-methylphenyl)ethylidene]pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.1462 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.15348 223.5
[M+Na]+ 530.13542 242.8
[M+NH4]+ 525.18002 229.9
[M+K]+ 546.10936 236.6
[M-H]- 506.13892 228.7
[M+Na-2H]- 528.12087 230.1
[M]+ 507.14565 228.2
[M]- 507.14675 228.2
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.