CID 188208

7234-25-5

Structural Information

Molecular Formula

C₉H₁₂N₂O₂S

SMILES

CCOC(=O)C1=CN=C(N=C1C)SC

InChI

InChI=1S/C9H12N2O2S/c1-4-13-8(12)7-5-10-9(14-3)11-6(7)2/h5H,4H2,1-3H3

InChIKey

LJDJKDAPYUXBPE-UHFFFAOYSA-N

Compound name

ethyl 4-methyl-2-methylsulfanylpyrimidine-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 123
Patents: 212.06195 Da
Monoisotopic Mass: 1.7
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]+	213.06923	143.8
[M+Na]+	235.05117	153.3
[M-H]-	211.05467	145.4
[M+NH4]+	230.09577	161.0
[M+K]+	251.02511	150.9
[M+H-H2O]+	195.05921	136.8
[M+HCOO]-	257.06015	160.2
[M+CH3COO]-	271.07580	186.1
[M+Na-2H]-	233.03662	146.2
[M]+	212.06140	149.1
[M]-	212.06250	149.1

Literature stripe

literature stripe

Patent stripe

patents stripe