CID 5310968

Sib-1553a

Structural Information

Molecular Formula

C₁₃H₁₉NOS

SMILES

CN1CCCC1CCSC2=CC=C(C=C2)O

InChI

InChI=1S/C13H19NOS/c1-14-9-2-3-11(14)8-10-16-13-6-4-12(15)5-7-13/h4-7,11,15H,2-3,8-10H2,1H3

InChIKey

NVZGJSVPOOILDI-UHFFFAOYSA-N

Compound name

4-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]phenol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 12
References: 250
Patents: 237.11873 Da
Monoisotopic Mass: 3.0
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]+	238.12601	154.2
[M+Na]+	260.10795	161.2
[M-H]-	236.11145	158.2
[M+NH4]+	255.15255	172.6
[M+K]+	276.08189	156.9
[M+H-H2O]+	220.11599	147.6
[M+HCOO]-	282.11693	169.3
[M+CH3COO]-	296.13258	187.7
[M+Na-2H]-	258.09340	153.3
[M]+	237.11818	154.3
[M]-	237.11928	154.3

Literature stripe

literature stripe

Patent stripe

patents stripe