CID 3034175

6268-98-0

Structural Information

Molecular Formula

C₁₄H₁₈N₂S

SMILES

CC1=CC=CC=C1N2C(=CC(NC2=S)(C)C)C

InChI

InChI=1S/C14H18N2S/c1-10-7-5-6-8-12(10)16-11(2)9-14(3,4)15-13(16)17/h5-9H,1-4H3,(H,15,17)

InChIKey

XFYAMZGXNIYVLI-UHFFFAOYSA-N

Compound name

4,6,6-trimethyl-3-(2-methylphenyl)-1H-pyrimidine-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 246.11906 Da
Monoisotopic Mass: 3.0
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]+	247.12634	154.1
[M+Na]+	269.10828	163.6
[M-H]-	245.11178	157.3
[M+NH4]+	264.15288	171.5
[M+K]+	285.08222	157.8
[M+H-H2O]+	229.11632	147.3
[M+HCOO]-	291.11726	166.7
[M+CH3COO]-	305.13291	192.5
[M+Na-2H]-	267.09373	155.3
[M]+	246.11851	153.1
[M]-	246.11961	153.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.