CID 70926935

1372195-69-1

Structural Information

Molecular Formula

C₁₂H₁₇BrO₃S

SMILES

CC1=CC(=CC(=C1Br)C)OCCCS(=O)(=O)C

InChI

InChI=1S/C12H17BrO3S/c1-9-7-11(8-10(2)12(9)13)16-5-4-6-17(3,14)15/h7-8H,4-6H2,1-3H3

InChIKey

BCNCIMZVAMSCOG-UHFFFAOYSA-N

Compound name

2-bromo-1,3-dimethyl-5-(3-methylsulfonylpropoxy)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 108
Patents: 320.00818 Da
Monoisotopic Mass: 3.0
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]+	321.01546	154.1
[M+Na]+	342.99740	166.8
[M-H]-	319.00090	161.0
[M+NH4]+	338.04200	173.6
[M+K]+	358.97134	154.8
[M+H-H2O]+	303.00544	154.2
[M+HCOO]-	365.00638	169.7
[M+CH3COO]-	379.02203	201.6
[M+Na-2H]-	340.98285	158.3
[M]+	320.00763	178.9
[M]-	320.00873	178.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe