CID 514905

102830-73-9

Structural Information

Molecular Formula

C₁₈H₁₉Cl₂NOS

SMILES

CCCCSC1=CC2=C(N=C1)OC(CC2)C3=CC(=C(C=C3)Cl)Cl

InChI

InChI=1S/C18H19Cl2NOS/c1-2-3-8-23-14-9-13-5-7-17(22-18(13)21-11-14)12-4-6-15(19)16(20)10-12/h4,6,9-11,17H,2-3,5,7-8H2,1H3

InChIKey

XJVXACYZTOBQHF-UHFFFAOYSA-N

Compound name

6-butylsulfanyl-2-(3,4-dichlorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 367.05643 Da
Monoisotopic Mass: 6.1
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]+	368.06371	180.7
[M+Na]+	390.04565	189.9
[M-H]-	366.04915	186.5
[M+NH4]+	385.09025	194.0
[M+K]+	406.01959	183.3
[M+H-H2O]+	350.05369	173.7
[M+HCOO]-	412.05463	184.2
[M+CH3COO]-	426.07028	190.6
[M+Na-2H]-	388.03110	181.7
[M]+	367.05588	186.5
[M]-	367.05698	186.5

Literature stripe

literature stripe

Patent stripe

patents stripe