CID 514792

Chembl177713

Structural Information

Molecular Formula
C17H17N5O5S
SMILES
CCOC(=O)CN1C=NC2=C1NC(=O)N=C2SCC3=C(C(=CC=C3)[N+](=O)[O-])C
InChI
InChI=1S/C17H17N5O5S/c1-3-27-13(23)7-21-9-18-14-15(21)19-17(24)20-16(14)28-8-11-5-4-6-12(10(11)2)22(25)26/h4-6,9H,3,7-8H2,1-2H3,(H,19,20,24)
InChIKey
YAVQSMUGMNFURU-UHFFFAOYSA-N
Compound name
ethyl 2-[6-[(2-methyl-3-nitrophenyl)methylsulfanyl]-2-oxo-3H-purin-9-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.09503 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.10231 190.5
[M+Na]+ 426.08425 199.2
[M-H]- 402.08775 193.3
[M+NH4]+ 421.12885 197.9
[M+K]+ 442.05819 189.1
[M+H-H2O]+ 386.09229 185.7
[M+HCOO]- 448.09323 204.7
[M+CH3COO]- 462.10888 212.3
[M+Na-2H]- 424.06970 194.1
[M]+ 403.09448 195.5
[M]- 403.09558 195.5
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.