CID 162203

S8w8i89w43

Structural Information

Molecular Formula

C₁₀H₁₈N₂OS

SMILES

CN(C)CC1=CC=C(O1)CSCCN

InChI

InChI=1S/C10H18N2OS/c1-12(2)7-9-3-4-10(13-9)8-14-6-5-11/h3-4H,5-8,11H2,1-2H3

InChIKey

JFGCGQJHMUYGLU-UHFFFAOYSA-N

Compound name

2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 327
Patents: 214.11398 Da
Monoisotopic Mass: -1.0
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]+	215.12126	149.9
[M+Na]+	237.10320	156.4
[M-H]-	213.10670	155.0
[M+NH4]+	232.14780	169.6
[M+K]+	253.07714	155.6
[M+H-H2O]+	197.11124	143.2
[M+HCOO]-	259.11218	170.6
[M+CH3COO]-	273.12783	193.8
[M+Na-2H]-	235.08865	151.1
[M]+	214.11343	154.0
[M]-	214.11453	154.0

Literature stripe

literature stripe

Patent stripe

patents stripe