CID 3065083

Brn 5589425

Structural Information

Molecular Formula
C13H12N4OS
SMILES
C1=CC=C(C=C1)C(CSC2=NC=NC3=C2NC=N3)O
InChI
InChI=1S/C13H12N4OS/c18-10(9-4-2-1-3-5-9)6-19-13-11-12(15-7-14-11)16-8-17-13/h1-5,7-8,10,18H,6H2,(H,14,15,16,17)
InChIKey
OIZDLPJBMXOANC-UHFFFAOYSA-N
Compound name
1-phenyl-2-(7H-purin-6-ylsulfanyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.07318 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.08046 157.4
[M+Na]+ 295.06240 167.5
[M-H]- 271.06590 158.0
[M+NH4]+ 290.10700 170.4
[M+K]+ 311.03634 160.9
[M+H-H2O]+ 255.07044 149.2
[M+HCOO]- 317.07138 170.4
[M+CH3COO]- 331.08703 168.0
[M+Na-2H]- 293.04785 161.8
[M]+ 272.07263 159.2
[M]- 272.07373 159.2
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.