CID 95066

Purine, 6-((o-chlorobenzyl)thio)-

Structural Information

Molecular Formula

C₁₂H₉ClN₄S

SMILES

C1=CC=C(C(=C1)CSC2=NC=NC3=C2NC=N3)Cl

InChI

InChI=1S/C12H9ClN4S/c13-9-4-2-1-3-8(9)5-18-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H,14,15,16,17)

InChIKey

ZITSATWAZDKOBF-UHFFFAOYSA-N

Compound name

6-[(2-chlorophenyl)methylsulfanyl]-7H-purine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 5
Patents: 276.02365 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	277.03093	157.5
[M+Na]+	299.01287	174.5
[M+NH4]+	294.05747	166.4
[M+K]+	314.98681	165.4
[M-H]-	275.01637	160.6
[M+Na-2H]-	296.99832	166.3
[M]+	276.02310	161.7
[M]-	276.02420	161.7

Literature stripe

literature stripe

Patent stripe

patents stripe