CID 118810329

113252-45-2

Structural Information

Molecular Formula

C₂₃H₃₂O₄S

SMILES

CCCCCC(C)(C)C1=CC=C(C=C1)OCCOS(=O)(=O)C2=CC=C(C=C2)C

InChI

InChI=1S/C23H32O4S/c1-5-6-7-16-23(3,4)20-10-12-21(13-11-20)26-17-18-27-28(24,25)22-14-8-19(2)9-15-22/h8-15H,5-7,16-18H2,1-4H3

InChIKey

XWOTYPXPLPUPPE-UHFFFAOYSA-N

Compound name

2-[4-(2-methylheptan-2-yl)phenoxy]ethyl 4-methylbenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 404.20212 Da
Monoisotopic Mass: 7.1
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]+	405.209396	199.9
[M+Na]+	427.191338	205.2
[M-H]-	403.194844	205.7
[M+NH4]+	422.235943	211.3
[M+K]+	443.165278	200.6
[M+H-H2O]+	387.199380	191.4
[M+HCOO]-	449.200321	214.2
[M+CH3COO]-	463.215971	222.2
[M+Na-2H]-	425.176786	201.3
[M]+	404.20157142	208.3
[M]-	404.20266858	208.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.