CID 18122

2983-57-5

Structural Information

Molecular Formula
C15H14O5S
SMILES
C1=CC=C(C=C1)CC2=CC=C(C=C2)C(=O)C(O)S(=O)(=O)O
InChI
InChI=1S/C15H14O5S/c16-14(15(17)21(18,19)20)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,15,17H,10H2,(H,18,19,20)
InChIKey
BBOVNTVXPJNSIQ-UHFFFAOYSA-N
Compound name
2-(4-benzylphenyl)-1-hydroxy-2-oxoethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.05618 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.06346 166.5
[M+Na]+ 329.04540 172.6
[M-H]- 305.04890 170.5
[M+NH4]+ 324.09000 179.7
[M+K]+ 345.01934 168.5
[M+H-H2O]+ 289.05344 159.7
[M+HCOO]- 351.05438 180.4
[M+CH3COO]- 365.07003 195.1
[M+Na-2H]- 327.03085 168.7
[M]+ 306.05563 168.1
[M]- 306.05673 168.1
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.