CID 470526

Chembl125928

Structural Information

Molecular Formula

C₁₃H₁₂ClN₃O₂S

SMILES

COC(=O)C1=CC=CC(=C1)CSC2=NC(=CC(=N2)Cl)N

InChI

InChI=1S/C13H12ClN3O2S/c1-19-12(18)9-4-2-3-8(5-9)7-20-13-16-10(14)6-11(15)17-13/h2-6H,7H2,1H3,(H2,15,16,17)

InChIKey

NFIVBZOMIAKBLL-UHFFFAOYSA-N

Compound name

methyl 3-[(4-amino-6-chloropyrimidin-2-yl)sulfanylmethyl]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 309.03387 Da
Monoisotopic Mass: 3.0
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]+	310.04115	165.6
[M+Na]+	332.02309	175.3
[M-H]-	308.02659	169.8
[M+NH4]+	327.06769	178.8
[M+K]+	347.99703	169.2
[M+H-H2O]+	292.03113	157.8
[M+HCOO]-	354.03207	178.0
[M+CH3COO]-	368.04772	202.9
[M+Na-2H]-	330.00854	167.3
[M]+	309.03332	170.4
[M]-	309.03442	170.4

Literature stripe

literature stripe

Patent stripe

patents stripe