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 155.7
[M+Na]+ 295.02468 163.7
[M-H]- 271.02818 162.3
[M+NH4]+ 290.06928 172.1
[M+K]+ 310.99862 162.4
[M+H-H2O]+ 255.03272 150.6
[M+HCOO]- 317.03366 172.0
[M+CH3COO]- 331.04931 187.9
[M+Na-2H]- 293.01013 158.8
[M]+ 272.03491 159.7
[M]- 272.03601 159.7
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

patents stripe