CID 2746595

153025-29-7

Structural Information

Molecular Formula

C₁₁H₁₂ClN₃S

SMILES

C1CN(CCN1)C2=NC3=C(S2)C=C(C=C3)Cl

InChI

InChI=1S/C11H12ClN3S/c12-8-1-2-9-10(7-8)16-11(14-9)15-5-3-13-4-6-15/h1-2,7,13H,3-6H2

InChIKey

HKQTVOYPBKNRJL-UHFFFAOYSA-N

Compound name

6-chloro-2-piperazin-1-yl-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 138
Patents: 253.04405 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]+	254.05133	151.7
[M+Na]+	276.03327	162.0
[M-H]-	252.03677	154.2
[M+NH4]+	271.07787	168.6
[M+K]+	292.00721	155.4
[M+H-H2O]+	236.04131	144.5
[M+HCOO]-	298.04225	160.0
[M+CH3COO]-	312.05790	163.1
[M+Na-2H]-	274.01872	154.1
[M]+	253.04350	151.5
[M]-	253.04460	151.5

Literature stripe

literature stripe

Patent stripe

patents stripe