CID 169130

Schembl149532

Structural Information

Molecular Formula

C₂₁H₃₆O₃S

SMILES

CCCCCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O

InChI

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

InChIKey

QQBZFCFCMKHPPC-UHFFFAOYSA-N

Compound name

2-pentadecylbenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 996
Patents: 368.23853 Da
Monoisotopic Mass: 8.5
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	192.9
[M+Na]+	391.227748	196.3
[M-H]-	367.231254	193.3
[M+NH4]+	386.272353	205.3
[M+K]+	407.201688	190.3
[M+H-H2O]+	351.235790	185.3
[M+HCOO]-	413.236731	206.2
[M+CH3COO]-	427.252381	214.3
[M+Na-2H]-	389.213196	191.6
[M]+	368.23798142	200.2
[M]-	368.23907858	200.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe