CID 3021318

Brn 5552324

Structural Information

Molecular Formula

C₁₃H₁₆N₂O₂S

SMILES

COC1=CC=C(C=C1)CCN2CCC(=O)NC2=S

InChI

InChI=1S/C13H16N2O2S/c1-17-11-4-2-10(3-5-11)6-8-15-9-7-12(16)14-13(15)18/h2-5H,6-9H2,1H3,(H,14,16,18)

InChIKey

LVABZLVGGKQTPD-UHFFFAOYSA-N

Compound name

1-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-diazinan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 264.09326 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]+	265.100536	159.4
[M+Na]+	287.082478	166.4
[M-H]-	263.085984	161.6
[M+NH4]+	282.127083	173.2
[M+K]+	303.056418	161.0
[M+H-H2O]+	247.090520	151.4
[M+HCOO]-	309.091461	171.4
[M+CH3COO]-	323.107111	192.5
[M+Na-2H]-	285.067926	159.5
[M]+	264.09271142	157.9
[M]-	264.09380858	157.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.