CID 15593871

Sodium 4-(undecan-3-yl)benzene-1-sulfonate

Structural Information

Molecular Formula

C₁₇H₂₈O₃S

SMILES

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

InChI

InChI=1S/C17H28O3S/c1-3-5-6-7-8-9-10-15(4-2)16-11-13-17(14-12-16)21(18,19)20/h11-15H,3-10H2,1-2H3,(H,18,19,20)

InChIKey

CNJFYVRWZHJOEI-UHFFFAOYSA-N

Compound name

4-undecan-3-ylbenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 312.1759 Da
Monoisotopic Mass: 6.1
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]+	313.183176	175.6
[M+Na]+	335.165118	180.4
[M-H]-	311.168624	176.9
[M+NH4]+	330.209723	190.2
[M+K]+	351.139058	175.9
[M+H-H2O]+	295.173160	168.9
[M+HCOO]-	357.174101	189.1
[M+CH3COO]-	371.189751	203.3
[M+Na-2H]-	333.150566	175.1
[M]+	312.17535142	180.8
[M]-	312.17644858	180.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe