CID 18124

2983-58-6

Structural Information

Molecular Formula
C16H16O5S
SMILES
C1=CC=C(C=C1)CCC2=CC=C(C=C2)C(=O)C(O)S(=O)(=O)O
InChI
InChI=1S/C16H16O5S/c17-15(16(18)22(19,20)21)14-10-8-13(9-11-14)7-6-12-4-2-1-3-5-12/h1-5,8-11,16,18H,6-7H2,(H,19,20,21)
InChIKey
DNEOFFSEVODXSR-UHFFFAOYSA-N
Compound name
1-hydroxy-2-oxo-2-[4-(2-phenylethyl)phenyl]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.07184 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.07912 170.4
[M+Na]+ 343.06106 181.1
[M+NH4]+ 338.10566 176.0
[M+K]+ 359.03500 175.1
[M-H]- 319.06456 171.2
[M+Na-2H]- 341.04651 176.3
[M]+ 320.07129 172.4
[M]- 320.07239 172.4
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

No patent data available for this compound.