CID 4112087

2,6-dichloro-4-(2,4,6-triphenyl-1-pyridinio)phenolate

Structural Information

Molecular Formula
C29H20Cl2NO
SMILES
C1=CC=C(C=C1)C2=CC(=[N+](C(=C2)C3=CC=CC=C3)C4=CC(=C(C(=C4)Cl)O)Cl)C5=CC=CC=C5
InChI
InChI=1S/C29H19Cl2NO/c30-25-18-24(19-26(31)29(25)33)32-27(21-12-6-2-7-13-21)16-23(20-10-4-1-5-11-20)17-28(32)22-14-8-3-9-15-22/h1-19H/p+1
InChIKey
UTXYWXPNUCOENT-UHFFFAOYSA-O
Compound name
2,6-dichloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

68
Patents

468.0922 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.09948 220.7
[M+Na]+ 491.08142 229.1
[M-H]- 467.08492 231.9
[M+NH4]+ 486.12602 226.6
[M+K]+ 507.05536 213.3
[M+H-H2O]+ 451.08946 210.3
[M+HCOO]- 513.09040 229.7
[M+CH3COO]- 527.10605 227.7
[M+Na-2H]- 489.06687 222.5
[M]+ 468.09165 221.8
[M]- 468.09275 221.8
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

patents stripe