CID 11576044

3-[3-(4-bromo-2,5-dioxo-pyrrol-3-yl)-1h-indol-2-yl]-n-(o-tolyl)propanamide

Structural Information

Molecular Formula
C22H18BrN3O3
SMILES
CC1=CC=CC=C1NC(=O)CCC2=C(C3=CC=CC=C3N2)C4=C(C(=O)NC4=O)Br
InChI
InChI=1S/C22H18BrN3O3/c1-12-6-2-4-8-14(12)25-17(27)11-10-16-18(13-7-3-5-9-15(13)24-16)19-20(23)22(29)26-21(19)28/h2-9,24H,10-11H2,1H3,(H,25,27)(H,26,28,29)
InChIKey
MZESLGUZGLCASX-UHFFFAOYSA-N
Compound name
3-[3-(4-bromo-2,5-dioxopyrrol-3-yl)-1H-indol-2-yl]-N-(2-methylphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

451.05316 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.06044 200.4
[M+Na]+ 474.04238 211.3
[M-H]- 450.04588 209.7
[M+NH4]+ 469.08698 213.6
[M+K]+ 490.01632 197.2
[M+H-H2O]+ 434.05042 198.3
[M+HCOO]- 496.05136 217.7
[M+CH3COO]- 510.06701 211.2
[M+Na-2H]- 472.02783 199.4
[M]+ 451.05261 218.9
[M]- 451.05371 218.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.