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: 20
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]+	237.024776	145.7
[M+Na]+	259.006718	155.9
[M-H]-	235.010224	150.0
[M+NH4]+	254.051323	162.3
[M+K]+	274.980658	149.8
[M+H-H2O]+	219.014760	138.2
[M+HCOO]-	281.015701	158.8
[M+CH3COO]-	295.031351	158.3
[M+Na-2H]-	256.992166	151.1
[M]+	236.01695142	149.2
[M]-	236.01804858	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe