CID 4049028

(octane-2-sulfonyl)-benzene

Structural Information

Molecular Formula

C₁₄H₂₂O₂S

SMILES

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

InChI

InChI=1S/C14H22O2S/c1-3-4-5-7-10-13(2)17(15,16)14-11-8-6-9-12-14/h6,8-9,11-13H,3-5,7,10H2,1-2H3

InChIKey

PNIHDTDKDYLWPI-UHFFFAOYSA-N

Compound name

octan-2-ylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 254.13405 Da
Monoisotopic Mass: 4.5
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]+	255.14133	160.3
[M+Na]+	277.12327	171.1
[M+NH4]+	272.16787	167.9
[M+K]+	293.09721	162.6
[M-H]-	253.12677	161.3
[M+Na-2H]-	275.10872	165.3
[M]+	254.13350	162.6
[M]-	254.13460	162.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.