CID 623101

64415-11-8

Structural Information

Molecular Formula

C₁₁H₈Cl₂N₂S

SMILES

CSC1=NC(=C(C(=N1)Cl)C2=CC=CC=C2)Cl

InChI

InChI=1S/C11H8Cl2N2S/c1-16-11-14-9(12)8(10(13)15-11)7-5-3-2-4-6-7/h2-6H,1H3

InChIKey

LMTMZMBTPXASSW-UHFFFAOYSA-N

Compound name

4,6-dichloro-2-methylsulfanyl-5-phenylpyrimidine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 55
Patents: 269.97852 Da
Monoisotopic Mass: 4.6
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]+	270.985796	150.8
[M+Na]+	292.967738	162.7
[M-H]-	268.971244	155.0
[M+NH4]+	288.012343	166.9
[M+K]+	308.941678	155.8
[M+H-H2O]+	252.975780	144.2
[M+HCOO]-	314.976721	158.6
[M+CH3COO]-	328.992371	163.2
[M+Na-2H]-	290.953186	154.0
[M]+	269.97797142	155.9
[M]-	269.97906858	155.9

Literature stripe

literature stripe

Patent stripe

patents stripe