CID 3035305

1155-94-8

Structural Information

Molecular Formula

C₁₅H₁₉N₃O₂S

SMILES

CN(C)CCCC1(C(=O)NC(=S)NC1=O)C2=CC=CC=C2

InChI

InChI=1S/C15H19N3O2S/c1-18(2)10-6-9-15(11-7-4-3-5-8-11)12(19)16-14(21)17-13(15)20/h3-5,7-8H,6,9-10H2,1-2H3,(H2,16,17,19,20,21)

InChIKey

WCMKYYZNQQTOQN-UHFFFAOYSA-N

Compound name

5-[3-(dimethylamino)propyl]-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 305.1198 Da
Monoisotopic Mass: 1.9
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]+	306.127076	169.4
[M+Na]+	328.109018	175.3
[M-H]-	304.112524	171.4
[M+NH4]+	323.153623	182.9
[M+K]+	344.082958	169.8
[M+H-H2O]+	288.117060	161.7
[M+HCOO]-	350.118001	180.8
[M+CH3COO]-	364.133651	203.2
[M+Na-2H]-	326.094466	169.8
[M]+	305.11925142	167.0
[M]-	305.12034858	167.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe