CID 68895

Etrabamine

Structural Information

Molecular Formula

C₈H₁₂N₂S

SMILES

CNC1CCC2=C(C1)SC=N2

InChI

InChI=1S/C8H12N2S/c1-9-6-2-3-7-8(4-6)11-5-10-7/h5-6,9H,2-4H2,1H3

InChIKey

YDSVAKPJAOSZJA-UHFFFAOYSA-N

Compound name

N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-6-amine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 230
Patents: 168.07211 Da
Monoisotopic Mass: 1.3
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]+	169.079386	132.5
[M+Na]+	191.061328	140.4
[M-H]-	167.064834	135.7
[M+NH4]+	186.105933	155.1
[M+K]+	207.035268	137.8
[M+H-H2O]+	151.069370	126.7
[M+HCOO]-	213.070311	149.9
[M+CH3COO]-	227.085961	145.8
[M+Na-2H]-	189.046776	136.6
[M]+	168.07156142	131.5
[M]-	168.07265858	131.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe