CID 253274

Nsc75978

Structural Information

Molecular Formula

C₁₃H₁₆N₂S₂

SMILES

C1CCN(CC1)CSC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C13H16N2S2/c1-4-8-15(9-5-1)10-16-13-14-11-6-2-3-7-12(11)17-13/h2-3,6-7H,1,4-5,8-10H2

InChIKey

AOTBSODRZKFNIU-UHFFFAOYSA-N

Compound name

2-(piperidin-1-ylmethylsulfanyl)-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 264.0755 Da
Monoisotopic Mass: 3.3
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]+	265.08278	153.7
[M+Na]+	287.06472	162.8
[M-H]-	263.06822	158.3
[M+NH4]+	282.10932	171.7
[M+K]+	303.03866	157.3
[M+H-H2O]+	247.07276	147.1
[M+HCOO]-	309.07370	163.9
[M+CH3COO]-	323.08935	165.2
[M+Na-2H]-	285.05017	155.1
[M]+	264.07495	154.6
[M]-	264.07605	154.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe