CID 67219758

942199-51-1

Structural Information

Molecular Formula

C₁₀H₁₃BrO₂S

SMILES

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

InChI

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

InChIKey

KLIADIYQTGCHJS-UHFFFAOYSA-N

Compound name

1-(bromomethyl)-4-propan-2-ylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 275.98196 Da
Monoisotopic Mass: 2.5
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]+	276.98924	143.9
[M+Na]+	298.97118	156.0
[M-H]-	274.97468	150.8
[M+NH4]+	294.01578	164.7
[M+K]+	314.94512	144.3
[M+H-H2O]+	258.97922	144.6
[M+HCOO]-	320.98016	159.2
[M+CH3COO]-	334.99581	192.7
[M+Na-2H]-	296.95663	149.2
[M]+	275.98141	165.6
[M]-	275.98251	165.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe