CID 492839

Schembl6637765

Structural Information

Molecular Formula
C13H13ClN4O2S
SMILES
CC1=CC(=NC=C1)C(C(=O)OC)SC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C13H13ClN4O2S/c1-7-3-4-16-8(5-7)11(12(19)20-2)21-13-17-9(14)6-10(15)18-13/h3-6,11H,1-2H3,(H2,15,17,18)
InChIKey
WDMAQUDAWOUDAW-UHFFFAOYSA-N
Compound name
methyl 2-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-2-(4-methylpyridin-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

324.04477 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.05205 168.9
[M+Na]+ 347.03399 178.2
[M-H]- 323.03749 171.8
[M+NH4]+ 342.07859 180.0
[M+K]+ 363.00793 172.5
[M+H-H2O]+ 307.04203 160.5
[M+HCOO]- 369.04297 178.9
[M+CH3COO]- 383.05862 206.6
[M+Na-2H]- 345.01944 169.7
[M]+ 324.04422 173.5
[M]- 324.04532 173.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe