CID 10461221

155862-93-4

Structural Information

Molecular Formula
C24H20N3O3S
SMILES
COC1=CC=C(C=C1)C2=CN=C(O2)C3=CC=[N+](C=C3)CCOC4=CC=C(C=C4)N=C=S
InChI
InChI=1S/C24H20N3O3S/c1-28-21-6-2-18(3-7-21)23-16-25-24(30-23)19-10-12-27(13-11-19)14-15-29-22-8-4-20(5-9-22)26-17-31/h2-13,16H,14-15H2,1H3/q+1
InChIKey
AZVDCJJNRZAGOR-UHFFFAOYSA-N
Compound name
2-[1-[2-(4-isothiocyanatophenoxy)ethyl]pyridin-1-ium-4-yl]-5-(4-methoxyphenyl)-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.12253 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.12981 199.5
[M+Na]+ 453.11175 218.0
[M+NH4]+ 448.15635 207.7
[M+K]+ 469.08569 209.1
[M-H]- 429.11525 210.5
[M+Na-2H]- 451.09720 211.7
[M]+ 430.12198 206.3
[M]- 430.12308 206.3
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.