CID 470525

Chembl124643

Structural Information

Molecular Formula
C13H12ClN3O2S
SMILES
COC(=O)C1=CC=C(C=C1)CSC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C13H12ClN3O2S/c1-19-12(18)9-4-2-8(3-5-9)7-20-13-16-10(14)6-11(15)17-13/h2-6H,7H2,1H3,(H2,15,16,17)
InChIKey
AIJDOFAOPJABCC-UHFFFAOYSA-N
Compound name
methyl 4-[(4-amino-6-chloropyrimidin-2-yl)sulfanylmethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.03387 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.