CID 10442716

73781-88-1

Structural Information

Molecular Formula

C₈H₁₀N₂O₂S

SMILES

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

InChI

InChI=1S/C8H10N2O2S/c1-3-12-7(11)6-4-9-8(13-2)10-5-6/h4-5H,3H2,1-2H3

InChIKey

LVNRRUKCFUSBDL-UHFFFAOYSA-N

Compound name

ethyl 2-methylsulfanylpyrimidine-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 226
Patents: 198.0463 Da
Monoisotopic Mass: 1.4
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]+	199.05358	139.8
[M+Na]+	221.03552	148.8
[M-H]-	197.03902	141.2
[M+NH4]+	216.08012	157.2
[M+K]+	237.00946	146.7
[M+H-H2O]+	181.04356	132.7
[M+HCOO]-	243.04450	156.5
[M+CH3COO]-	257.06015	181.9
[M+Na-2H]-	219.02097	143.3
[M]+	198.04575	144.3
[M]-	198.04685	144.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe