CID 198163

Spa-s-142

Structural Information

Molecular Formula
C20H17NO6S
SMILES
CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OS(=O)(=O)O)C3=CC=CC=N3
InChI
InChI=1S/C20H17NO6S/c1-14(22)26-17-9-5-15(6-10-17)20(19-4-2-3-13-21-19)16-7-11-18(12-8-16)27-28(23,24)25/h2-13,20H,1H3,(H,23,24,25)
InChIKey
WGPIWCOQSVJEIF-UHFFFAOYSA-N
Compound name
[4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.07767 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.08495 188.0
[M+Na]+ 422.06689 201.1
[M+NH4]+ 417.11149 193.2
[M+K]+ 438.04083 194.4
[M-H]- 398.07039 191.1
[M+Na-2H]- 420.05234 196.9
[M]+ 399.07712 191.2
[M]- 399.07822 191.2
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

No patent data available for this compound.