CID 172720

2-undecylbenzene-1-sulfonic acid

Structural Information

Molecular Formula

C₁₇H₂₈O₃S

SMILES

CCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O

InChI

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

InChIKey

XNESFGKFSZHIKF-UHFFFAOYSA-N

Compound name

2-undecylbenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 696
Patents: 312.1759 Da
Monoisotopic Mass: 6.3
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]+	313.18318	175.6
[M+Na]+	335.16512	180.8
[M-H]-	311.16862	176.9
[M+NH4]+	330.20972	190.3
[M+K]+	351.13906	175.7
[M+H-H2O]+	295.17316	168.8
[M+HCOO]-	357.17410	190.2
[M+CH3COO]-	371.18975	202.5
[M+Na-2H]-	333.15057	176.2
[M]+	312.17535	181.4
[M]-	312.17645	181.4

Literature stripe

literature stripe

Patent stripe

patents stripe