CID 124202065

5-(hydroxyphenyl)-gamma-valerolactone-o-sulphate

Structural Information

Molecular Formula
C11H12O6S
SMILES
C1CC(=O)OC1CC2=CC(=CC=C2)OS(=O)(=O)O
InChI
InChI=1S/C11H12O6S/c12-11-5-4-9(16-11)6-8-2-1-3-10(7-8)17-18(13,14)15/h1-3,7,9H,4-6H2,(H,13,14,15)
InChIKey
DPRDYFJWDRNYAZ-UHFFFAOYSA-N
Compound name
[3-[(5-oxooxolan-2-yl)methyl]phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

272.03546 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.04274 157.1
[M+Na]+ 295.02468 166.5
[M+NH4]+ 290.06928 163.1
[M+K]+ 310.99862 163.3
[M-H]- 271.02818 158.5
[M+Na-2H]- 293.01013 160.5
[M]+ 272.03491 159.0
[M]- 272.03601 159.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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