CID 208582

Sodium;4-[pyridin-2-yl-(4-sulfooxyphenyl)methyl]phenolate

Structural Information

Molecular Formula
C18H15NO5S
SMILES
C1=CC=NC(=C1)C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)OS(=O)(=O)O
InChI
InChI=1S/C18H15NO5S/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)24-25(21,22)23/h1-12,18,20H,(H,21,22,23)
InChIKey
GZBRDXXUGWPICA-UHFFFAOYSA-N
Compound name
[4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

357.0671 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.07438 179.7
[M+Na]+ 380.05632 186.6
[M-H]- 356.05982 185.7
[M+NH4]+ 375.10092 189.2
[M+K]+ 396.03026 181.5
[M+H-H2O]+ 340.06436 170.9
[M+HCOO]- 402.06530 193.5
[M+CH3COO]- 416.08095 204.2
[M+Na-2H]- 378.04177 183.5
[M]+ 357.06655 181.7
[M]- 357.06765 181.7
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