CID 512356

Chembl149812

Structural Information

Molecular Formula

C₁₄H₁₈N₂S

SMILES

CC1=CC2=NC=C(N2C=C1)CSC3CCCC3

InChI

InChI=1S/C14H18N2S/c1-11-6-7-16-12(9-15-14(16)8-11)10-17-13-4-2-3-5-13/h6-9,13H,2-5,10H2,1H3

InChIKey

QSEVSHMIZRBMLD-UHFFFAOYSA-N

Compound name

3-(cyclopentylsulfanylmethyl)-7-methylimidazo[1,2-a]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 246.11906 Da
Monoisotopic Mass: 3.9
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]+	247.12634	155.9
[M+Na]+	269.10828	165.9
[M-H]-	245.11178	161.7
[M+NH4]+	264.15288	176.5
[M+K]+	285.08222	161.6
[M+H-H2O]+	229.11632	149.1
[M+HCOO]-	291.11726	173.2
[M+CH3COO]-	305.13291	168.8
[M+Na-2H]-	267.09373	155.8
[M]+	246.11851	158.8
[M]-	246.11961	158.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.