CID 23562708

4-chloro-5-methyl-2-(methylthio)pyrimidine

Structural Information

Molecular Formula

C₆H₇ClN₂S

SMILES

CC1=CN=C(N=C1Cl)SC

InChI

InChI=1S/C6H7ClN2S/c1-4-3-8-6(10-2)9-5(4)7/h3H,1-2H3

InChIKey

QZXWPYARYIQHIS-UHFFFAOYSA-N

Compound name

4-chloro-5-methyl-2-methylsulfanylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 119
Patents: 174.00185 Da
Monoisotopic Mass: 2.4
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]+	175.00913	129.1
[M+Na]+	196.99107	140.6
[M-H]-	172.99457	131.0
[M+NH4]+	192.03567	148.9
[M+K]+	212.96501	136.6
[M+H-H2O]+	156.99911	123.6
[M+HCOO]-	219.00005	142.1
[M+CH3COO]-	233.01570	177.7
[M+Na-2H]-	194.97652	133.5
[M]+	174.00130	133.4
[M]-	174.00240	133.4

Literature stripe

literature stripe

Patent stripe

patents stripe