CID 3065081

Brn 5630219

Structural Information

Molecular Formula
C13H11N5O3S
SMILES
C1=CC(=CC=C1C(CSC2=NC=NC3=C2NC=N3)O)[N+](=O)[O-]
InChI
InChI=1S/C13H11N5O3S/c19-10(8-1-3-9(4-2-8)18(20)21)5-22-13-11-12(15-6-14-11)16-7-17-13/h1-4,6-7,10,19H,5H2,(H,14,15,16,17)
InChIKey
UWWSLTGDMPVMCO-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)-2-(7H-purin-6-ylsulfanyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

317.05826 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.06554 163.5
[M+Na]+ 340.04748 171.5
[M-H]- 316.05098 164.7
[M+NH4]+ 335.09208 173.5
[M+K]+ 356.02142 161.4
[M+H-H2O]+ 300.05552 159.4
[M+HCOO]- 362.05646 177.4
[M+CH3COO]- 376.07211 192.6
[M+Na-2H]- 338.03293 170.4
[M]+ 317.05771 163.4
[M]- 317.05881 163.4
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.