CID 54426142

2728499-18-9

Structural Information

Molecular Formula

C₁₀H₁₃NS

SMILES

C1CC2=C(C=CC(=C2)CN)SC1

InChI

InChI=1S/C10H13NS/c11-7-8-3-4-10-9(6-8)2-1-5-12-10/h3-4,6H,1-2,5,7,11H2

InChIKey

WEFHXQKAAMAHBX-UHFFFAOYSA-N

Compound name

3,4-dihydro-2H-thiochromen-6-ylmethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 179.07687 Da
Monoisotopic Mass: 1.7
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]+	180.084146	134.3
[M+Na]+	202.066088	141.1
[M-H]-	178.069594	138.0
[M+NH4]+	197.110693	155.6
[M+K]+	218.040028	137.3
[M+H-H2O]+	162.074130	128.7
[M+HCOO]-	224.075071	150.8
[M+CH3COO]-	238.090721	147.0
[M+Na-2H]-	200.051536	139.2
[M]+	179.07632142	131.6
[M]-	179.07741858	131.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe