CID 116302

64039-00-5

Structural Information

Molecular Formula

C₁₅H₂₁NO₄S

SMILES

COC1=CC(=CC(=C1OC)OC)CC(=S)N2CCOCC2

InChI

InChI=1S/C15H21NO4S/c1-17-12-8-11(9-13(18-2)15(12)19-3)10-14(21)16-4-6-20-7-5-16/h8-9H,4-7,10H2,1-3H3

InChIKey

GFYDCJTVZXIHOM-UHFFFAOYSA-N

Compound name

1-morpholin-4-yl-2-(3,4,5-trimethoxyphenyl)ethanethione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 311.11914 Da
Monoisotopic Mass: 1.5
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]+	312.126416	171.1
[M+Na]+	334.108358	176.8
[M-H]-	310.111864	176.6
[M+NH4]+	329.152963	183.7
[M+K]+	350.082298	175.4
[M+H-H2O]+	294.116400	162.9
[M+HCOO]-	356.117341	183.7
[M+CH3COO]-	370.132991	203.5
[M+Na-2H]-	332.093806	170.7
[M]+	311.11859142	175.0
[M]-	311.11968858	175.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.