CID 18124

1-hydroxy-2-oxo-2-(4-phenethylphenyl)ethanesulfonic acid

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
2
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 170.9
[M+Na]+ 343.06106 176.6
[M-H]- 319.06456 174.7
[M+NH4]+ 338.10566 183.5
[M+K]+ 359.03500 172.3
[M+H-H2O]+ 303.06910 163.9
[M+HCOO]- 365.07004 184.5
[M+CH3COO]- 379.08569 198.1
[M+Na-2H]- 341.04651 172.6
[M]+ 320.07129 172.9
[M]- 320.07239 172.9
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.