CID 352218

2,2-pentamethylenebenzothiazoline

Structural Information

Molecular Formula

C₁₂H₁₅NS

SMILES

C1CCC2(CC1)NC3=CC=CC=C3S2

InChI

InChI=1S/C12H15NS/c1-4-8-12(9-5-1)13-10-6-2-3-7-11(10)14-12/h2-3,6-7,13H,1,4-5,8-9H2

InChIKey

KFQBMGYBVHJESL-UHFFFAOYSA-N

Compound name

spiro[3H-1,3-benzothiazole-2,1'-cyclohexane]

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 205.09251 Da
Monoisotopic Mass: 3.9
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]+	206.099786	144.1
[M+Na]+	228.081728	151.0
[M-H]-	204.085234	147.3
[M+NH4]+	223.126333	166.6
[M+K]+	244.055668	146.3
[M+H-H2O]+	188.089770	138.1
[M+HCOO]-	250.090711	156.5
[M+CH3COO]-	264.106361	155.7
[M+Na-2H]-	226.067176	147.9
[M]+	205.09196142	138.9
[M]-	205.09305858	138.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe