CID 212812

24966-93-6

Structural Information

Molecular Formula

C₈H₁₄N₂S

SMILES

CC1=CC(N=C(N1)SC)(C)C

InChI

InChI=1S/C8H14N2S/c1-6-5-8(2,3)10-7(9-6)11-4/h5H,1-4H3,(H,9,10)

InChIKey

XEECXGYFDOJDNN-UHFFFAOYSA-N

Compound name

4,4,6-trimethyl-2-methylsulfanyl-1H-pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 170.08777 Da
Monoisotopic Mass: 1.5
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]+	171.09505	133.9
[M+Na]+	193.07699	143.4
[M-H]-	169.08049	134.1
[M+NH4]+	188.12159	154.3
[M+K]+	209.05093	140.3
[M+H-H2O]+	153.08503	128.5
[M+HCOO]-	215.08597	148.0
[M+CH3COO]-	229.10162	176.4
[M+Na-2H]-	191.06244	137.7
[M]+	170.08722	134.4
[M]-	170.08832	134.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe