CID 124202081

4-hydroxy-5-(phenyl)-valeric acid-o-sulphate

Structural Information

Molecular Formula
C11H14O6S
SMILES
C1=CC=C(C=C1)CC(CCC(=O)OS(=O)(=O)O)O
InChI
InChI=1S/C11H14O6S/c12-10(8-9-4-2-1-3-5-9)6-7-11(13)17-18(14,15)16/h1-5,10,12H,6-8H2,(H,14,15,16)
InChIKey
ZCVMPBGBUWWKNR-UHFFFAOYSA-N
Compound name
sulfo 4-hydroxy-5-phenylpentanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

274.05112 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.05840 158.2
[M+Na]+ 297.04034 163.6
[M-H]- 273.04384 158.7
[M+NH4]+ 292.08494 172.8
[M+K]+ 313.01428 161.3
[M+H-H2O]+ 257.04838 152.1
[M+HCOO]- 319.04932 172.0
[M+CH3COO]- 333.06497 187.4
[M+Na-2H]- 295.02579 160.3
[M]+ 274.05057 161.8
[M]- 274.05167 161.8
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.