CID 4766663

Methyl 6-methyl-2-(methylsulfanyl)pyrimidine-4-carboxylate

Structural Information

Molecular Formula

C₈H₁₀N₂O₂S

SMILES

CC1=CC(=NC(=N1)SC)C(=O)OC

InChI

InChI=1S/C8H10N2O2S/c1-5-4-6(7(11)12-2)10-8(9-5)13-3/h4H,1-3H3

InChIKey

HMJWTOFSFHDFDA-UHFFFAOYSA-N

Compound name

methyl 6-methyl-2-methylsulfanylpyrimidine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 198.0463 Da
Monoisotopic Mass: 1.6
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]+	199.053576	139.4
[M+Na]+	221.035518	149.3
[M-H]-	197.039024	141.2
[M+NH4]+	216.080123	157.1
[M+K]+	237.009458	147.2
[M+H-H2O]+	181.043560	132.6
[M+HCOO]-	243.044501	156.1
[M+CH3COO]-	257.060151	183.1
[M+Na-2H]-	219.020966	142.2
[M]+	198.04575142	144.3
[M]-	198.04684858	144.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe