CID 800302

70733-84-5

Structural Information

Molecular Formula

C₁₃H₁₇NO₃S

SMILES

COC1=CC(=C(C=C1)C(=S)N2CCOCC2)OC

InChI

InChI=1S/C13H17NO3S/c1-15-10-3-4-11(12(9-10)16-2)13(18)14-5-7-17-8-6-14/h3-4,9H,5-8H2,1-2H3

InChIKey

IINGICSUWDIIGA-UHFFFAOYSA-N

Compound name

(2,4-dimethoxyphenyl)-morpholin-4-ylmethanethione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 267.09293 Da
Monoisotopic Mass: 1.6
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]+	268.100206	159.2
[M+Na]+	290.082148	165.3
[M-H]-	266.085654	164.8
[M+NH4]+	285.126753	173.5
[M+K]+	306.056088	163.8
[M+H-H2O]+	250.090190	151.5
[M+HCOO]-	312.091131	172.4
[M+CH3COO]-	326.106781	194.2
[M+Na-2H]-	288.067596	160.3
[M]+	267.09238142	160.7
[M]-	267.09347858	160.7

Literature stripe

literature stripe

Patent stripe

patents stripe