CID 4191541

53136-21-3

Structural Information

Molecular Formula

C₁₃H₁₁BrS

SMILES

C1=CC=C(C=C1)CSC2=CC=C(C=C2)Br

InChI

InChI=1S/C13H11BrS/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9H,10H2

InChIKey

XNMPJRAVZAWQMD-UHFFFAOYSA-N

Compound name

1-benzylsulfanyl-4-bromobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 66
Patents: 277.97647 Da
Monoisotopic Mass: 4.6
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]+	278.98375	144.8
[M+Na]+	300.96569	156.8
[M-H]-	276.96919	154.4
[M+NH4]+	296.01029	165.5
[M+K]+	316.93963	144.1
[M+H-H2O]+	260.97373	145.1
[M+HCOO]-	322.97467	162.6
[M+CH3COO]-	336.99032	160.1
[M+Na-2H]-	298.95114	151.5
[M]+	277.97592	165.0
[M]-	277.97702	165.0

Literature stripe

literature stripe

Patent stripe

patents stripe