CID 3036531

62554-17-0

Structural Information

Molecular Formula

C₁₅H₂₀N₂O₂S

SMILES

CCCOC1=CC=C(C=C1)CN2CC(C(=O)NC2=S)C

InChI

InChI=1S/C15H20N2O2S/c1-3-8-19-13-6-4-12(5-7-13)10-17-9-11(2)14(18)16-15(17)20/h4-7,11H,3,8-10H2,1-2H3,(H,16,18,20)

InChIKey

FUULFXAUNGJEQL-UHFFFAOYSA-N

Compound name

5-methyl-1-[(4-propoxyphenyl)methyl]-2-sulfanylidene-1,3-diazinan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 292.12454 Da
Monoisotopic Mass: 2.6
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]+	293.131816	167.9
[M+Na]+	315.113758	174.8
[M-H]-	291.117264	170.1
[M+NH4]+	310.158363	180.8
[M+K]+	331.087698	169.0
[M+H-H2O]+	275.121800	159.7
[M+HCOO]-	337.122741	179.2
[M+CH3COO]-	351.138391	199.7
[M+Na-2H]-	313.099206	166.3
[M]+	292.12399142	167.5
[M]-	292.12508858	167.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.