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

165
Patents

357.0671 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.074376 179.7
[M+Na]+ 380.056318 186.6
[M-H]- 356.059824 185.7
[M+NH4]+ 375.100923 189.2
[M+K]+ 396.030258 181.5
[M+H-H2O]+ 340.064360 170.9
[M+HCOO]- 402.065301 193.5
[M+CH3COO]- 416.080951 204.2
[M+Na-2H]- 378.041766 183.5
[M]+ 357.06655142 181.7
[M]- 357.06764858 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