CID 3059977

77529-06-7

Structural Information

Molecular Formula

C₉H₁₄N₂S

SMILES

CNCC1CCC2=C(C1)SC=N2

InChI

InChI=1S/C9H14N2S/c1-10-5-7-2-3-8-9(4-7)12-6-11-8/h6-7,10H,2-5H2,1H3

InChIKey

FJSORGYFVYHASX-UHFFFAOYSA-N

Compound name

N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 182.08777 Da
Monoisotopic Mass: 1.5
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]+	183.09505	136.9
[M+Na]+	205.07699	144.4
[M-H]-	181.08049	139.9
[M+NH4]+	200.12159	159.0
[M+K]+	221.05093	141.5
[M+H-H2O]+	165.08503	131.0
[M+HCOO]-	227.08597	154.0
[M+CH3COO]-	241.10162	149.8
[M+Na-2H]-	203.06244	140.5
[M]+	182.08722	136.3
[M]-	182.08832	136.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe