CID 46784932

2174007-67-9

Structural Information

Molecular Formula

C₈H₁₀ClNS

SMILES

C1CCC2=C(C1)N=C(S2)CCl

InChI

InChI=1S/C8H10ClNS/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-5H2

InChIKey

YBUKPTGFOMUVPX-UHFFFAOYSA-N

Compound name

2-(chloromethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 187.02225 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]+	188.029526	136.6
[M+Na]+	210.011468	146.1
[M-H]-	186.014974	139.8
[M+NH4]+	205.056073	159.7
[M+K]+	225.985408	142.0
[M+H-H2O]+	170.019510	131.9
[M+HCOO]-	232.020451	148.4
[M+CH3COO]-	246.036101	150.0
[M+Na-2H]-	207.996916	139.4
[M]+	187.02170142	138.1
[M]-	187.02279858	138.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.