CID 11194721

Methyl 2-(methylthio)pyrimidine-5-carboxylate

Structural Information

Molecular Formula

C₇H₈N₂O₂S

SMILES

COC(=O)C1=CN=C(N=C1)SC

InChI

InChI=1S/C7H8N2O2S/c1-11-6(10)5-3-8-7(12-2)9-4-5/h3-4H,1-2H3

InChIKey

PSYRMEZGAWNWHV-UHFFFAOYSA-N

Compound name

methyl 2-methylsulfanylpyrimidine-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 135
Patents: 184.03065 Da
Monoisotopic Mass: 0.9
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]+	185.03793	135.3
[M+Na]+	207.01987	144.8
[M-H]-	183.02337	137.0
[M+NH4]+	202.06447	153.4
[M+K]+	222.99381	143.0
[M+H-H2O]+	167.02791	128.5
[M+HCOO]-	229.02885	152.4
[M+CH3COO]-	243.04450	179.0
[M+Na-2H]-	205.00532	139.4
[M]+	184.03010	139.5
[M]-	184.03120	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe