CID 138040561

2243508-42-9

Structural Information

Molecular Formula
C12H11NO3S
SMILES
C1=CC=C(C=C1)COC2=CN=C(C=C2)S(=O)O
InChI
InChI=1S/C12H11NO3S/c14-17(15)12-7-6-11(8-13-12)16-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,14,15)
InChIKey
JZAAWCZRQCFSMD-UHFFFAOYSA-N
Compound name
5-phenylmethoxypyridine-2-sulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.04596 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.05324 151.5
[M+Na]+ 272.03518 159.5
[M-H]- 248.03868 155.9
[M+NH4]+ 267.07978 166.9
[M+K]+ 288.00912 155.5
[M+H-H2O]+ 232.04322 143.9
[M+HCOO]- 294.04416 168.5
[M+CH3COO]- 308.05981 187.2
[M+Na-2H]- 270.02063 155.5
[M]+ 249.04541 154.0
[M]- 249.04651 154.0
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.