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

13
Patents

202.02998 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.037256 139.9
[M+Na]+ 225.019198 147.2
[M-H]- 201.022704 141.1
[M+NH4]+ 220.063803 157.8
[M+K]+ 240.993138 144.3
[M+H-H2O]+ 185.027240 134.8
[M+HCOO]- 247.028181 155.2
[M+CH3COO]- 261.043831 174.7
[M+Na-2H]- 223.004646 144.1
[M]+ 202.02943142 141.0
[M]- 202.03052858 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