CID 28355513

5755-77-1

Structural Information

Molecular Formula

C₁₀H₁₃BrO₂S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)CCCBr

InChI

InChI=1S/C10H13BrO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h3-6H,2,7-8H2,1H3

InChIKey

ZOEACTLFFZEVMD-UHFFFAOYSA-N

Compound name

1-(3-bromopropylsulfonyl)-4-methylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 275.98196 Da
Monoisotopic Mass: 2.6
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]+	276.98924	144.0
[M+Na]+	298.97118	156.3
[M-H]-	274.97468	150.7
[M+NH4]+	294.01578	164.8
[M+K]+	314.94512	144.2
[M+H-H2O]+	258.97922	144.6
[M+HCOO]-	320.98016	160.2
[M+CH3COO]-	334.99581	191.9
[M+Na-2H]-	296.95663	150.2
[M]+	275.98141	166.2
[M]-	275.98251	166.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe