CID 12518323

(3-bromopropanesulfonyl)benzene

Structural Information

Molecular Formula

C₉H₁₁BrO₂S

SMILES

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

InChI

InChI=1S/C9H11BrO2S/c10-7-4-8-13(11,12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2

InChIKey

ZJVQVMPTLHGCSC-UHFFFAOYSA-N

Compound name

3-bromopropylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 261.9663 Da
Monoisotopic Mass: 2.3
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]+	262.97358	140.3
[M+Na]+	284.95552	152.4
[M-H]-	260.95902	146.9
[M+NH4]+	280.00012	161.5
[M+K]+	300.92946	140.5
[M+H-H2O]+	244.96356	141.0
[M+HCOO]-	306.96450	157.0
[M+CH3COO]-	320.98015	188.1
[M+Na-2H]-	282.94097	147.6
[M]+	261.96575	161.9
[M]-	261.96685	161.9

Literature stripe

literature stripe

Patent stripe

patents stripe