CID 208595

Dtxsid50954266

Structural Information

Molecular Formula

C₁₂H₁₈N₄O₂S

SMILES

CC(=C)CN=C(NC1=CN(C(=O)N(C1=O)C)C)SC

InChI

InChI=1S/C12H18N4O2S/c1-8(2)6-13-11(19-5)14-9-7-15(3)12(18)16(4)10(9)17/h7H,1,6H2,2-5H3,(H,13,14)

InChIKey

AUBROXKIJQOBOZ-UHFFFAOYSA-N

Compound name

methyl N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N'-(2-methylprop-2-enyl)carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 282.11505 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]+	283.122326	163.7
[M+Na]+	305.104268	172.8
[M-H]-	281.107774	166.9
[M+NH4]+	300.148873	178.4
[M+K]+	321.078208	168.9
[M+H-H2O]+	265.112310	155.7
[M+HCOO]-	327.113251	181.8
[M+CH3COO]-	341.128901	207.2
[M+Na-2H]-	303.089716	163.5
[M]+	282.11450142	168.2
[M]-	282.11559858	168.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.