CID 21522743

1369145-95-8

Structural Information

Molecular Formula

SMILES

C1CC(CSC1)CN

InChI

InChI=1S/C6H13NS/c7-4-6-2-1-3-8-5-6/h6H,1-5,7H2

InChIKey

OOPUJNBROMPJLB-UHFFFAOYSA-N

Compound name

thian-3-ylmethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 131.07687 Da
Monoisotopic Mass: 0.7
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]+	132.08415	125.9
[M+Na]+	154.06609	130.8
[M-H]-	130.06959	128.3
[M+NH4]+	149.11069	147.6
[M+K]+	170.04003	128.9
[M+H-H2O]+	114.07413	120.4
[M+HCOO]-	176.07507	142.0
[M+CH3COO]-	190.09072	171.4
[M+Na-2H]-	152.05154	128.6
[M]+	131.07632	120.8
[M]-	131.07742	120.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe