CID 22227763

4-(benzylsulfanyl)-6-chloropyrimidine

Structural Information

Molecular Formula

C₁₁H₉ClN₂S

SMILES

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

InChI

InChI=1S/C11H9ClN2S/c12-10-6-11(14-8-13-10)15-7-9-4-2-1-3-5-9/h1-6,8H,7H2

InChIKey

RTJMTMHZRUDVBK-UHFFFAOYSA-N

Compound name

4-benzylsulfanyl-6-chloropyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 236.0175 Da
Monoisotopic Mass: 3.5
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]+	237.02478	148.1
[M+Na]+	259.00672	164.9
[M+NH4]+	254.05132	158.2
[M+K]+	274.98066	153.6
[M-H]-	235.01022	152.9
[M+Na-2H]-	256.99217	158.6
[M]+	236.01695	152.9
[M]-	236.01805	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe