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]+ 318.065536 163.5
[M+Na]+ 340.047478 171.5
[M-H]- 316.050984 164.7
[M+NH4]+ 335.092083 173.5
[M+K]+ 356.021418 161.4
[M+H-H2O]+ 300.055520 159.4
[M+HCOO]- 362.056461 177.4
[M+CH3COO]- 376.072111 192.6
[M+Na-2H]- 338.032926 170.4
[M]+ 317.05771142 163.4
[M]- 317.05880858 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.