CID 100958991

Ns00094986

Structural Information

Molecular Formula

C₂₁H₃₆O₃S

SMILES

CCCCCCCC(CCCCCCC)C1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C21H36O3S/c1-3-5-7-9-11-13-19(14-12-10-8-6-4-2)20-15-17-21(18-16-20)25(22,23)24/h15-19H,3-14H2,1-2H3,(H,22,23,24)

InChIKey

HKJCXHSOXKOSFJ-UHFFFAOYSA-N

Compound name

4-pentadecan-8-ylbenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 368.23853 Da
Monoisotopic Mass: 8.3
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]+	369.245806	193.1
[M+Na]+	391.227748	196.1
[M-H]-	367.231254	193.5
[M+NH4]+	386.272353	205.3
[M+K]+	407.201688	190.6
[M+H-H2O]+	351.235790	185.6
[M+HCOO]-	413.236731	205.3
[M+CH3COO]-	427.252381	215.1
[M+Na-2H]-	389.213196	190.6
[M]+	368.23798142	199.7
[M]-	368.23907858	199.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.