CID 492838

Schembl6642487

Structural Information

Molecular Formula
C13H13ClN4OS
SMILES
CC(C1=NC=CC(=C1)C(=O)C)SC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C13H13ClN4OS/c1-7(19)9-3-4-16-10(5-9)8(2)20-13-17-11(14)6-12(15)18-13/h3-6,8H,1-2H3,(H2,15,17,18)
InChIKey
HFYOATBLXCFHIC-UHFFFAOYSA-N
Compound name
1-[2-[1-(4-amino-6-chloropyrimidin-2-yl)sulfanylethyl]pyridin-4-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

308.04987 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.05715 165.7
[M+Na]+ 331.03909 175.2
[M-H]- 307.04259 168.6
[M+NH4]+ 326.08369 177.6
[M+K]+ 347.01303 168.9
[M+H-H2O]+ 291.04713 157.5
[M+HCOO]- 353.04807 175.5
[M+CH3COO]- 367.06372 205.2
[M+Na-2H]- 329.02454 166.4
[M]+ 308.04932 169.1
[M]- 308.05042 169.1
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