CID 6452593

52204-20-3

Structural Information

Molecular Formula
C28H28N3
SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=C/N3C(CC(=N3)C4=CC=CC=C4)C5=CC=CC=C5)C)C
InChI
InChI=1S/C28H28N3/c1-28(2)23-16-10-11-17-25(23)30(3)27(28)18-19-31-26(22-14-8-5-9-15-22)20-24(29-31)21-12-6-4-7-13-21/h4-19,26H,20H2,1-3H3/q+1
InChIKey
ZPLHURWQJAADBR-UHFFFAOYSA-N
Compound name
2-[(E)-2-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)ethenyl]-1,3,3-trimethylindol-1-ium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

406.22833 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.23561 208.5
[M+Na]+ 429.21755 216.9
[M-H]- 405.22105 219.1
[M+NH4]+ 424.26215 221.0
[M+K]+ 445.19149 202.4
[M+H-H2O]+ 389.22559 198.6
[M+HCOO]- 451.22653 226.1
[M+CH3COO]- 465.24218 217.2
[M+Na-2H]- 427.20300 208.4
[M]+ 406.22778 207.5
[M]- 406.22888 207.5
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

patents stripe