CID 92041848

Schembl19627843

Structural Information

Molecular Formula

C₂₀H₃₄O₃S

SMILES

CCCCCCCCCC(CCCC)C1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C20H34O3S/c1-3-5-7-8-9-10-11-13-18(12-6-4-2)19-14-16-20(17-15-19)24(21,22)23/h14-18H,3-13H2,1-2H3,(H,21,22,23)

InChIKey

RHXMEWJXHQKEJU-UHFFFAOYSA-N

Compound name

4-tetradecan-5-ylbenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 354.22287 Da
Monoisotopic Mass: 7.8
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]+	355.230146	188.7
[M+Na]+	377.212088	192.2
[M-H]-	353.215594	189.4
[M+NH4]+	372.256693	201.6
[M+K]+	393.186028	187.0
[M+H-H2O]+	337.220130	181.5
[M+HCOO]-	399.221071	201.3
[M+CH3COO]-	413.236721	212.2
[M+Na-2H]-	375.197536	186.8
[M]+	354.22232142	195.0
[M]-	354.22341858	195.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe