CID 3076323

130787-40-5

Structural Information

Molecular Formula
C33H28N3
SMILES
CC1=CC2=C(C=C1C)N(C(=N2)[N+]3=C(C=C(C=C3C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6)C
InChI
InChI=1S/C33H28N3/c1-23-19-29-32(20-24(23)2)35(3)33(34-29)36-30(26-15-9-5-10-16-26)21-28(25-13-7-4-8-14-25)22-31(36)27-17-11-6-12-18-27/h4-22H,1-3H3/q+1
InChIKey
WAYQXAXAYCWVKA-UHFFFAOYSA-N
Compound name
1,5,6-trimethyl-2-(2,4,6-triphenylpyridin-1-ium-1-yl)benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.22833 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.23561 229.6
[M+Na]+ 489.21755 238.6
[M-H]- 465.22105 242.6
[M+NH4]+ 484.26215 234.9
[M+K]+ 505.19149 222.3
[M+H-H2O]+ 449.22559 216.8
[M+HCOO]- 511.22653 246.8
[M+CH3COO]- 525.24218 236.8
[M+Na-2H]- 487.20300 230.7
[M]+ 466.22778 229.7
[M]- 466.22888 229.7
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.