CID 3065082

Brn 5603989

Structural Information

Molecular Formula
C13H11BrN4OS
SMILES
C1=CC(=CC=C1C(CSC2=NC=NC3=C2NC=N3)O)Br
InChI
InChI=1S/C13H11BrN4OS/c14-9-3-1-8(2-4-9)10(19)5-20-13-11-12(16-6-15-11)17-7-18-13/h1-4,6-7,10,19H,5H2,(H,15,16,17,18)
InChIKey
AJWAPHOSPGHEJW-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-2-(7H-purin-6-ylsulfanyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.9837 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.99098 158.0
[M+Na]+ 372.97292 171.8
[M-H]- 348.97642 162.0
[M+NH4]+ 368.01752 172.5
[M+K]+ 388.94686 158.0
[M+H-H2O]+ 332.98096 157.6
[M+HCOO]- 394.98190 169.8
[M+CH3COO]- 408.99755 170.9
[M+Na-2H]- 370.95837 163.9
[M]+ 349.98315 179.1
[M]- 349.98425 179.1
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.