CID 242678

Sodium 1-hydroxy-2-phenylethane-1-sulfonate

Structural Information

Molecular Formula
C8H10O4S
SMILES
C1=CC=C(C=C1)CC(O)S(=O)(=O)O
InChI
InChI=1S/C8H10O4S/c9-8(13(10,11)12)6-7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,10,11,12)
InChIKey
FORXTOAGVVZPIK-UHFFFAOYSA-N
Compound name
1-hydroxy-2-phenylethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

202.02998 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.03726 139.9
[M+Na]+ 225.01920 147.2
[M-H]- 201.02270 141.1
[M+NH4]+ 220.06380 157.8
[M+K]+ 240.99314 144.3
[M+H-H2O]+ 185.02724 134.8
[M+HCOO]- 247.02818 155.2
[M+CH3COO]- 261.04383 174.7
[M+Na-2H]- 223.00465 144.1
[M]+ 202.02943 141.0
[M]- 202.03053 141.0
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

patents stripe