CID 56924430

867131-59-7

Structural Information

Molecular Formula

C₆H₇ClN₂S

SMILES

CC1=NC(=CC(=N1)Cl)SC

InChI

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

InChIKey

UVAKFWMJJGITGE-UHFFFAOYSA-N

Compound name

4-chloro-2-methyl-6-methylsulfanylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
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]+	175.009126	129.1
[M+Na]+	196.991068	140.6
[M-H]-	172.994574	131.0
[M+NH4]+	192.035673	148.9
[M+K]+	212.965008	136.6
[M+H-H2O]+	156.999110	123.6
[M+HCOO]-	219.000051	142.1
[M+CH3COO]-	233.015701	177.7
[M+Na-2H]-	194.976516	133.5
[M]+	174.00130142	133.4
[M]-	174.00239858	133.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe