CID 363337

Nsc628193

Structural Information

Molecular Formula
C26H19N3O3
SMILES
CC1=C(C2=CC=CC=C2N1)C3CC4=CC=CC=C4N3C(=O)C#CC5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C26H19N3O3/c1-17-26(21-7-3-4-8-22(21)27-17)24-16-19-6-2-5-9-23(19)28(24)25(30)15-12-18-10-13-20(14-11-18)29(31)32/h2-11,13-14,24,27H,16H2,1H3
InChIKey
VAHAQWFCZQDMMC-UHFFFAOYSA-N
Compound name
1-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindol-1-yl]-3-(4-nitrophenyl)prop-2-yn-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.14264 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.14992 214.8
[M+Na]+ 444.13186 223.9
[M-H]- 420.13536 218.9
[M+NH4]+ 439.17646 223.4
[M+K]+ 460.10580 207.6
[M+H-H2O]+ 404.13990 202.4
[M+HCOO]- 466.14084 226.8
[M+CH3COO]- 480.15649 222.0
[M+Na-2H]- 442.11731 212.8
[M]+ 421.14209 206.8
[M]- 421.14319 206.8
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.