CID 2809528

Maybridge1_003784

Structural Information

Molecular Formula

C₁₄H₁₆N₂O₂S

SMILES

C1CCN2C(C1)CSC2=NC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C14H16N2O2S/c1-2-6-16-11(3-1)8-19-14(16)15-10-4-5-12-13(7-10)18-9-17-12/h4-5,7,11H,1-3,6,8-9H2

InChIKey

SESNPWANOFSHCQ-UHFFFAOYSA-N

Compound name

N-(1,3-benzodioxol-5-yl)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-imine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 3
Patents: 276.09326 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]+	277.100536	158.4
[M+Na]+	299.082478	165.5
[M-H]-	275.085984	167.6
[M+NH4]+	294.127083	177.1
[M+K]+	315.056418	164.6
[M+H-H2O]+	259.090520	153.0
[M+HCOO]-	321.091461	172.6
[M+CH3COO]-	335.107111	170.6
[M+Na-2H]-	297.067926	160.2
[M]+	276.09271142	158.2
[M]-	276.09380858	158.2

Literature stripe

literature stripe

Patent stripe

patents stripe