CID 511756

Chembl322192

Structural Information

Molecular Formula

C₁₂H₁₆N₂OS

SMILES

CC1=CC2=NC=C(N2C=C1)CSCCCO

InChI

InChI=1S/C12H16N2OS/c1-10-3-4-14-11(8-13-12(14)7-10)9-16-6-2-5-15/h3-4,7-8,15H,2,5-6,9H2,1H3

InChIKey

WVCSZMWHMOSTNS-UHFFFAOYSA-N

Compound name

3-[(7-methylimidazo[1,2-a]pyridin-3-yl)methylsulfanyl]propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 236.09833 Da
Monoisotopic Mass: 2.3
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]+	237.105606	151.2
[M+Na]+	259.087548	161.8
[M-H]-	235.091054	152.5
[M+NH4]+	254.132153	170.0
[M+K]+	275.061488	157.0
[M+H-H2O]+	219.095590	144.7
[M+HCOO]-	281.096531	168.1
[M+CH3COO]-	295.112181	188.3
[M+Na-2H]-	257.072996	154.3
[M]+	236.09778142	157.0
[M]-	236.09887858	157.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.