CID 514791

Chembl367438

Structural Information

Molecular Formula
C16H14ClFN4O3S
SMILES
CCOC(=O)CN1C=NC2=C1NC(=O)N=C2SCC3=C(C=CC(=C3)Cl)F
InChI
InChI=1S/C16H14ClFN4O3S/c1-2-25-12(23)6-22-8-19-13-14(22)20-16(24)21-15(13)26-7-9-5-10(17)3-4-11(9)18/h3-5,8H,2,6-7H2,1H3,(H,20,21,24)
InChIKey
CZXAAAJBPVIBNU-UHFFFAOYSA-N
Compound name
ethyl 2-[6-[(5-chloro-2-fluorophenyl)methylsulfanyl]-2-oxo-3H-purin-9-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.04593 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.05321 185.2
[M+Na]+ 419.03515 198.1
[M-H]- 395.03865 186.6
[M+NH4]+ 414.07975 195.3
[M+K]+ 435.00909 190.2
[M+H-H2O]+ 379.04319 176.2
[M+HCOO]- 441.04413 193.4
[M+CH3COO]- 455.05978 194.9
[M+Na-2H]- 417.02060 184.8
[M]+ 396.04538 193.5
[M]- 396.04648 193.5
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

No patent data available for this compound.