CID 3008308

2-[(4-bromobenzyl)sulfanyl]-1,3-benzothiazole

Structural Information

Molecular Formula

C₁₄H₁₀BrNS₂

SMILES

C1=CC=C2C(=C1)N=C(S2)SCC3=CC=C(C=C3)Br

InChI

InChI=1S/C14H10BrNS2/c15-11-7-5-10(6-8-11)9-17-14-16-12-3-1-2-4-13(12)18-14/h1-8H,9H2

InChIKey

FGZLUFYNFJLYFZ-UHFFFAOYSA-N

Compound name

2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 334.9438 Da
Monoisotopic Mass: 5.3
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]+	335.95108	149.4
[M+Na]+	357.93302	165.5
[M-H]-	333.93652	159.6
[M+NH4]+	352.97762	170.6
[M+K]+	373.90696	151.7
[M+H-H2O]+	317.94106	151.0
[M+HCOO]-	379.94200	163.4
[M+CH3COO]-	393.95765	165.3
[M+Na-2H]-	355.91847	155.3
[M]+	334.94325	173.1
[M]-	334.94435	173.1

Literature stripe

literature stripe

Patent stripe

patents stripe