CID 736367

4-(4-methoxyphenyl)-6-methylpyrimidine-2-thiol

Structural Information

Molecular Formula

C₁₂H₁₂N₂OS

SMILES

CC1=CC(=NC(=S)N1)C2=CC=C(C=C2)OC

InChI

InChI=1S/C12H12N2OS/c1-8-7-11(14-12(16)13-8)9-3-5-10(15-2)6-4-9/h3-7H,1-2H3,(H,13,14,16)

InChIKey

MVSRDCNZGBIDCH-UHFFFAOYSA-N

Compound name

4-(4-methoxyphenyl)-6-methyl-1H-pyrimidine-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 232.06703 Da
Monoisotopic Mass: 2.2
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]+	233.074306	148.7
[M+Na]+	255.056248	159.4
[M-H]-	231.059754	152.4
[M+NH4]+	250.100853	164.4
[M+K]+	271.030188	153.4
[M+H-H2O]+	215.064290	141.2
[M+HCOO]-	277.065231	165.0
[M+CH3COO]-	291.080881	161.2
[M+Na-2H]-	253.041696	152.1
[M]+	232.06648142	150.4
[M]-	232.06757858	150.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.