CID 284426

Benzyl 4-chlorobutyl sulfone

Structural Information

Molecular Formula

C₁₁H₁₅ClO₂S

SMILES

C1=CC=C(C=C1)CS(=O)(=O)CCCCCl

InChI

InChI=1S/C11H15ClO2S/c12-8-4-5-9-15(13,14)10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2

InChIKey

XJMWVIJWGYVKHR-UHFFFAOYSA-N

Compound name

4-chlorobutylsulfonylmethylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 246.04813 Da
Monoisotopic Mass: 2.4
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]+	247.055406	151.7
[M+Na]+	269.037348	160.0
[M-H]-	245.040854	155.4
[M+NH4]+	264.081953	170.6
[M+K]+	285.011288	155.0
[M+H-H2O]+	229.045390	146.8
[M+HCOO]-	291.046331	165.2
[M+CH3COO]-	305.061981	187.7
[M+Na-2H]-	267.022796	155.8
[M]+	246.04758142	157.4
[M]-	246.04867858	157.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe