CID 514790

646509-64-0

Structural Information

Molecular Formula
C12H9N5O3S
SMILES
C1=CC=C(C(=C1)CSC2=NC(=O)NC3=C2NC=N3)[N+](=O)[O-]
InChI
InChI=1S/C12H9N5O3S/c18-12-15-10-9(13-6-14-10)11(16-12)21-5-7-3-1-2-4-8(7)17(19)20/h1-4,6H,5H2,(H2,13,14,15,16,18)
InChIKey
NNGAUHSOFDHKAV-UHFFFAOYSA-N
Compound name
6-[(2-nitrophenyl)methylsulfanyl]-3,7-dihydropurin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.0426 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.04988 160.9
[M+Na]+ 326.03182 170.9
[M-H]- 302.03532 162.5
[M+NH4]+ 321.07642 171.7
[M+K]+ 342.00576 159.7
[M+H-H2O]+ 286.03986 157.0
[M+HCOO]- 348.04080 176.2
[M+CH3COO]- 362.05645 189.3
[M+Na-2H]- 324.01727 168.3
[M]+ 303.04205 160.7
[M]- 303.04315 160.7
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.