CID 159379

50855-43-1

Structural Information

Molecular Formula
C7H8O5S
SMILES
C1=CC=C(C(=C1)OCO)S(=O)(=O)O
InChI
InChI=1S/C7H8O5S/c8-5-12-6-3-1-2-4-7(6)13(9,10)11/h1-4,8H,5H2,(H,9,10,11)
InChIKey
GUAPLPVVNZYPSJ-UHFFFAOYSA-N
Compound name
2-(hydroxymethoxy)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

93
Patents

204.00925 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.016526 138.0
[M+Na]+ 226.998468 146.6
[M-H]- 203.001974 139.5
[M+NH4]+ 222.043073 156.0
[M+K]+ 242.972408 144.0
[M+H-H2O]+ 187.006510 132.9
[M+HCOO]- 249.007451 154.8
[M+CH3COO]- 263.023101 174.2
[M+Na-2H]- 224.983916 143.3
[M]+ 204.00870142 141.2
[M]- 204.00979858 141.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe