CID 492812

2-(4-amino-6-chloro-pyrimidin-2-yl)sulfanyl-1-phenyl-ethanone

Structural Information

Molecular Formula
C12H10ClN3OS
SMILES
C1=CC=C(C=C1)C(=O)CSC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C12H10ClN3OS/c13-10-6-11(14)16-12(15-10)18-7-9(17)8-4-2-1-3-5-8/h1-6H,7H2,(H2,14,15,16)
InChIKey
JPNOZNCVJIQEJM-UHFFFAOYSA-N
Compound name
2-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

279.02332 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.03060 157.6
[M+Na]+ 302.01254 167.0
[M-H]- 278.01604 161.6
[M+NH4]+ 297.05714 171.8
[M+K]+ 317.98648 160.5
[M+H-H2O]+ 262.02058 149.9
[M+HCOO]- 324.02152 170.1
[M+CH3COO]- 338.03717 169.0
[M+Na-2H]- 299.99799 160.4
[M]+ 279.02277 160.3
[M]- 279.02387 160.3
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