CID 295792

61727-34-2

Structural Information

Molecular Formula

C₉H₁₁ClN₂O₂S

SMILES

CCOC(=O)CC1=CN=C(N=C1Cl)SC

InChI

InChI=1S/C9H11ClN2O2S/c1-3-14-7(13)4-6-5-11-9(15-2)12-8(6)10/h5H,3-4H2,1-2H3

InChIKey

NJCDAOMVXVONIU-UHFFFAOYSA-N

Compound name

ethyl 2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 106
Patents: 246.02298 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]+	247.03026	152.0
[M+Na]+	269.01220	165.2
[M+NH4]+	264.05680	159.5
[M+K]+	284.98614	156.8
[M-H]-	245.01570	152.5
[M+Na-2H]-	266.99765	157.0
[M]+	246.02243	154.7
[M]-	246.02353	154.7

Literature stripe

literature stripe

Patent stripe

patents stripe