CID 124202078

4-phenylbutanic acid-o-sulphate

Structural Information

Molecular Formula

C₁₀H₁₂O₅S

SMILES

C1=CC=C(C=C1)CCCC(=O)OS(=O)(=O)O

InChI

InChI=1S/C10H12O5S/c11-10(15-16(12,13)14)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,13,14)

InChIKey

QSAHCHSSSJBMMN-UHFFFAOYSA-N

Compound name

sulfo 4-phenylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 244.04054 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	245.047816	150.9
[M+Na]+	267.029758	157.9
[M-H]-	243.033264	153.1
[M+NH4]+	262.074363	167.7
[M+K]+	283.003698	155.4
[M+H-H2O]+	227.037800	145.0
[M+HCOO]-	289.038741	167.4
[M+CH3COO]-	303.054391	183.8
[M+Na-2H]-	265.015206	154.7
[M]+	244.03999142	155.2
[M]-	244.04108858	155.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.