CID 21149670

89665-78-1

Structural Information

Molecular Formula

C₁₂H₁₃N₃OS

SMILES

CN(CC1=CNC(=S)NC1=O)C2=CC=CC=C2

InChI

InChI=1S/C12H13N3OS/c1-15(10-5-3-2-4-6-10)8-9-7-13-12(17)14-11(9)16/h2-7H,8H2,1H3,(H2,13,14,16,17)

InChIKey

CXTNPFPWASRPSS-UHFFFAOYSA-N

Compound name

5-[(N-methylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 247.07793 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]+	248.085206	152.5
[M+Na]+	270.067148	161.2
[M-H]-	246.070654	155.8
[M+NH4]+	265.111753	166.7
[M+K]+	286.041088	155.0
[M+H-H2O]+	230.075190	144.5
[M+HCOO]-	292.076131	168.9
[M+CH3COO]-	306.091781	191.2
[M+Na-2H]-	268.052596	156.2
[M]+	247.07738142	151.7
[M]-	247.07847858	151.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.