CID 3856728

1171038-67-7

Structural Information

Molecular Formula

C₁₂H₁₅N₃S

SMILES

C1CN(CCN1)CC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C12H15N3S/c1-2-4-11-10(3-1)14-12(16-11)9-15-7-5-13-6-8-15/h1-4,13H,5-9H2

InChIKey

DMMLNYGSUHAMCP-UHFFFAOYSA-N

Compound name

2-(piperazin-1-ylmethyl)-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 233.09866 Da
Monoisotopic Mass: 1.6
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]+	234.105936	149.2
[M+Na]+	256.087878	157.7
[M-H]-	232.091384	151.4
[M+NH4]+	251.132483	165.9
[M+K]+	272.061818	152.2
[M+H-H2O]+	216.095920	141.3
[M+HCOO]-	278.096861	162.0
[M+CH3COO]-	292.112511	160.3
[M+Na-2H]-	254.073326	152.4
[M]+	233.09811142	147.1
[M]-	233.09920858	147.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe