CID 470488

Pyrimidine, 4,6-dichloro-2-[(phenylmethyl)thio]-

Structural Information

Molecular Formula

C₁₁H₈Cl₂N₂S

SMILES

C1=CC=C(C=C1)CSC2=NC(=CC(=N2)Cl)Cl

InChI

InChI=1S/C11H8Cl2N2S/c12-9-6-10(13)15-11(14-9)16-7-8-4-2-1-3-5-8/h1-6H,7H2

InChIKey

OSSXOGKDVQWILL-UHFFFAOYSA-N

Compound name

2-benzylsulfanyl-4,6-dichloropyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 36
Patents: 269.97852 Da
Monoisotopic Mass: 4.5
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]+	270.98580	150.7
[M+Na]+	292.96774	161.7
[M-H]-	268.97124	154.5
[M+NH4]+	288.01234	166.5
[M+K]+	308.94168	154.8
[M+H-H2O]+	252.97578	143.8
[M+HCOO]-	314.97672	158.5
[M+CH3COO]-	328.99237	162.8
[M+Na-2H]-	290.95319	154.6
[M]+	269.97797	155.4
[M]-	269.97907	155.4

Literature stripe

literature stripe

Patent stripe

patents stripe