CID 18327475

213747-65-0

Structural Information

Molecular Formula

C₁₁H₉ClN₂S

SMILES

CC1=CC=C(C=C1)SC2=NC(=NC=C2)Cl

InChI

InChI=1S/C11H9ClN2S/c1-8-2-4-9(5-3-8)15-10-6-7-13-11(12)14-10/h2-7H,1H3

InChIKey

ZYJUNIRXYPMKRJ-UHFFFAOYSA-N

Compound name

2-chloro-4-(4-methylphenyl)sulfanylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 236.0175 Da
Monoisotopic Mass: 3.9
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	145.9
[M+Na]+	259.00672	156.9
[M-H]-	235.01022	150.5
[M+NH4]+	254.05132	162.7
[M+K]+	274.98066	150.8
[M+H-H2O]+	219.01476	138.6
[M+HCOO]-	281.01570	158.9
[M+CH3COO]-	295.03135	158.8
[M+Na-2H]-	256.99217	150.5
[M]+	236.01695	149.7
[M]-	236.01805	149.7

Literature stripe

literature stripe

Patent stripe

patents stripe