CID 218803

41287-55-2

Structural Information

Molecular Formula

C₁₂H₁₉IN₂OS

SMILES

C1=CC(=NC=C1I)OCCCCCNCCS

InChI

InChI=1S/C12H19IN2OS/c13-11-4-5-12(15-10-11)16-8-3-1-2-6-14-7-9-17/h4-5,10,14,17H,1-3,6-9H2

InChIKey

PQOSNVYLKCZMAT-UHFFFAOYSA-N

Compound name

2-[5-[(5-iodo-2-pyridinyl)oxy]pentylamino]ethanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 366.02628 Da
Monoisotopic Mass: 2.7
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]+	367.03356	171.5
[M+Na]+	389.01550	170.5
[M-H]-	365.01900	166.1
[M+NH4]+	384.06010	182.6
[M+K]+	404.98944	172.5
[M+H-H2O]+	349.02354	159.9
[M+HCOO]-	411.02448	184.4
[M+CH3COO]-	425.04013	205.1
[M+Na-2H]-	387.00095	161.8
[M]+	366.02573	173.2
[M]-	366.02683	173.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe