CID 80008

5909-24-0

Structural Information

Molecular Formula

C₈H₉ClN₂O₂S

SMILES

CCOC(=O)C1=CN=C(N=C1Cl)SC

InChI

InChI=1S/C8H9ClN2O2S/c1-3-13-7(12)5-4-10-8(14-2)11-6(5)9/h4H,3H2,1-2H3

InChIKey

SNNHLSHDDGJVDM-UHFFFAOYSA-N

Compound name

ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2022
Patents: 232.00732 Da
Monoisotopic Mass: 2.2
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]+	233.01460	147.6
[M+Na]+	254.99654	161.0
[M+NH4]+	250.04114	155.3
[M+K]+	270.97048	152.8
[M-H]-	231.00004	148.2
[M+Na-2H]-	252.98199	152.9
[M]+	232.00677	150.4
[M]-	232.00787	150.4

Literature stripe

literature stripe

Patent stripe

patents stripe