CID 218811

41287-59-6

Structural Information

Molecular Formula

C₁₃H₂₂N₂OS

SMILES

CC1=CN=C(C=C1)OCCCCCNCCS

InChI

InChI=1S/C13H22N2OS/c1-12-5-6-13(15-11-12)16-9-4-2-3-7-14-8-10-17/h5-6,11,14,17H,2-4,7-10H2,1H3

InChIKey

CPPXLAWHXVGFEG-UHFFFAOYSA-N

Compound name

2-[5-(5-methylpyridin-2-yl)oxypentylamino]ethanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 254.14528 Da
Monoisotopic Mass: 2.5
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]+	255.15256	158.4
[M+Na]+	277.13450	164.3
[M-H]-	253.13800	160.0
[M+NH4]+	272.17910	174.7
[M+K]+	293.10844	160.6
[M+H-H2O]+	237.14254	150.6
[M+HCOO]-	299.14348	176.3
[M+CH3COO]-	313.15913	197.7
[M+Na-2H]-	275.11995	161.0
[M]+	254.14473	163.4
[M]-	254.14583	163.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe