CID 133052796

Spa-10c (sample)

Structural Information

Molecular Formula

C₁₆H₂₄O₅S

SMILES

CCCCC(CCCCC(=O)O)C1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C16H24O5S/c1-2-3-6-13(7-4-5-8-16(17)18)14-9-11-15(12-10-14)22(19,20)21/h9-13H,2-8H2,1H3,(H,17,18)(H,19,20,21)

InChIKey

PLMAIIGPUFQJCH-UHFFFAOYSA-N

Compound name

6-(4-sulfophenyl)decanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 328.13443 Da
Monoisotopic Mass: 3.8
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]+	329.141706	176.3
[M+Na]+	351.123648	180.6
[M-H]-	327.127154	176.2
[M+NH4]+	346.168253	189.0
[M+K]+	367.097588	176.6
[M+H-H2O]+	311.131690	169.8
[M+HCOO]-	373.132631	188.2
[M+CH3COO]-	387.148281	202.0
[M+Na-2H]-	349.109096	175.3
[M]+	328.13388142	180.8
[M]-	328.13497858	180.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.