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 190.4
[M+Na]+ 422.06689 196.5
[M-H]- 398.07039 197.5
[M+NH4]+ 417.11149 198.7
[M+K]+ 438.04083 192.7
[M+H-H2O]+ 382.07493 180.9
[M+HCOO]- 444.07587 204.3
[M+CH3COO]- 458.09152 214.0
[M+Na-2H]- 420.05234 193.0
[M]+ 399.07712 194.9
[M]- 399.07822 194.9
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