CID 3065533

108357-22-8

Structural Information

Molecular Formula
C28H23N2O3
SMILES
C1=CC=C(C=C1)C2=CC=[N+](C=C2)CC(COC3=CC=C(C=C3)C(=O)C4=CC=C(C=C4)C#N)O
InChI
InChI=1S/C28H23N2O3/c29-18-21-6-8-24(9-7-21)28(32)25-10-12-27(13-11-25)33-20-26(31)19-30-16-14-23(15-17-30)22-4-2-1-3-5-22/h1-17,26,31H,19-20H2/q+1
InChIKey
KPEPPJQKAJIAJY-UHFFFAOYSA-N
Compound name
4-[4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]benzoyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

435.17087 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.17815 220.3
[M+Na]+ 458.16009 226.8
[M-H]- 434.16359 226.2
[M+NH4]+ 453.20469 224.3
[M+K]+ 474.13403 212.0
[M+H-H2O]+ 418.16813 203.9
[M+HCOO]- 480.16907 233.4
[M+CH3COO]- 494.18472 228.5
[M+Na-2H]- 456.14554 220.8
[M]+ 435.17032 213.2
[M]- 435.17142 213.2
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