CID 112555

Einecs 263-868-1

Structural Information

Molecular Formula
C32H28N3
SMILES
CC1(C2=C(N=CC=C2)[N+](=C1C=CC3=C(N(C4=CC=CC=C43)C5=CC=CC=C5)C6=CC=CC=C6)C)C
InChI
InChI=1S/C32H28N3/c1-32(2)27-18-12-22-33-31(27)34(3)29(32)21-20-26-25-17-10-11-19-28(25)35(24-15-8-5-9-16-24)30(26)23-13-6-4-7-14-23/h4-22H,1-3H3/q+1
InChIKey
HJBYGWHWUQIGOY-UHFFFAOYSA-N
Compound name
2-[2-(1,2-diphenylindol-3-yl)ethenyl]-1,3,3-trimethylpyrrolo[2,3-b]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

454.22833 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.23561 223.9
[M+Na]+ 477.21755 234.2
[M-H]- 453.22105 235.9
[M+NH4]+ 472.26215 235.2
[M+K]+ 493.19149 218.1
[M+H-H2O]+ 437.22559 212.8
[M+HCOO]- 499.22653 242.0
[M+CH3COO]- 513.24218 232.2
[M+Na-2H]- 475.20300 224.7
[M]+ 454.22778 225.7
[M]- 454.22888 225.7
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.