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]+ 250.053236 151.5
[M+Na]+ 272.035178 159.5
[M-H]- 248.038684 155.9
[M+NH4]+ 267.079783 166.9
[M+K]+ 288.009118 155.5
[M+H-H2O]+ 232.043220 143.9
[M+HCOO]- 294.044161 168.5
[M+CH3COO]- 308.059811 187.2
[M+Na-2H]- 270.020626 155.5
[M]+ 249.04541142 154.0
[M]- 249.04650858 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.