CID 1575528

2602-79-1

Structural Information

Molecular Formula

C₁₀H₁₀ClNO₂S₂

SMILES

C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)CCCCl

InChI

InChI=1S/C10H10ClNO2S2/c11-6-3-7-16(13,14)10-12-8-4-1-2-5-9(8)15-10/h1-2,4-5H,3,6-7H2

InChIKey

HTKIHQWQBNERHR-UHFFFAOYSA-N

Compound name

2-(3-chloropropylsulfonyl)-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 274.98416 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]+	275.99144	157.0
[M+Na]+	297.97338	169.4
[M-H]-	273.97688	161.3
[M+NH4]+	293.01798	176.9
[M+K]+	313.94732	163.3
[M+H-H2O]+	257.98142	152.8
[M+HCOO]-	319.98236	166.2
[M+CH3COO]-	333.99801	190.3
[M+Na-2H]-	295.95883	160.5
[M]+	274.98361	165.2
[M]-	274.98471	165.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.