CID 3033746

91959-84-1

Structural Information

Molecular Formula

C₁₃H₁₅N₃O₃S

SMILES

CN(C)C1C(=O)NC(=S)N(C1=O)C2=CC=C(C=C2)OC

InChI

InChI=1S/C13H15N3O3S/c1-15(2)10-11(17)14-13(20)16(12(10)18)8-4-6-9(19-3)7-5-8/h4-7,10H,1-3H3,(H,14,17,20)

InChIKey

HCMUPVPJUMPZNI-UHFFFAOYSA-N

Compound name

5-(dimethylamino)-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 293.0834 Da
Monoisotopic Mass: 1.3
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]+	294.090676	165.1
[M+Na]+	316.072618	173.0
[M-H]-	292.076124	169.4
[M+NH4]+	311.117223	178.3
[M+K]+	332.046558	168.9
[M+H-H2O]+	276.080660	157.0
[M+HCOO]-	338.081601	178.8
[M+CH3COO]-	352.097251	204.8
[M+Na-2H]-	314.058066	164.1
[M]+	293.08285142	165.6
[M]-	293.08394858	165.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.