CID 10461221

1-[2-(4-isothiocyanatophenoxy)ethyl]-4-[5-(4-methoxyphenyl)-2-oxazolyl]pyridinium tosylate

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 207.3
[M+Na]+ 453.11175 215.6
[M-H]- 429.11525 220.2
[M+NH4]+ 448.15635 214.9
[M+K]+ 469.08569 204.3
[M+H-H2O]+ 413.11979 198.4
[M+HCOO]- 475.12073 226.3
[M+CH3COO]- 489.13638 221.6
[M+Na-2H]- 451.09720 210.3
[M]+ 430.12198 212.5
[M]- 430.12308 212.5
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

No patent data available for this compound.