CID 3469612

651706-15-9

Structural Information

Molecular Formula

C₈H₁₂N₂S

SMILES

C1CCC2=C(C1)N=C(S2)CN

InChI

InChI=1S/C8H12N2S/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-5,9H2

InChIKey

MVXOUEFCXDHEAR-UHFFFAOYSA-N

Compound name

4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 168.07211 Da
Monoisotopic Mass: 0.9
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]+	169.079386	132.8
[M+Na]+	191.061328	140.8
[M-H]-	167.064834	135.5
[M+NH4]+	186.105933	155.2
[M+K]+	207.035268	137.7
[M+H-H2O]+	151.069370	127.1
[M+HCOO]-	213.070311	149.6
[M+CH3COO]-	227.085961	145.9
[M+Na-2H]-	189.046776	135.9
[M]+	168.07156142	130.9
[M]-	168.07265858	130.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe