CID 514796

646510-40-9

Structural Information

Molecular Formula

C₁₂H₉ClN₄S

SMILES

CC1=CC=C(C=C1)SC2=NC(=NC3=C2NC=N3)Cl

InChI

InChI=1S/C12H9ClN4S/c1-7-2-4-8(5-3-7)18-11-9-10(15-6-14-9)16-12(13)17-11/h2-6H,1H3,(H,14,15,16,17)

InChIKey

SPVWUFZSYZRMAW-UHFFFAOYSA-N

Compound name

2-chloro-6-(4-methylphenyl)sulfanyl-7H-purine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 276.02365 Da
Monoisotopic Mass: 3.8
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	156.9
[M+Na]+	299.01287	170.8
[M-H]-	275.01637	159.4
[M+NH4]+	294.05747	172.0
[M+K]+	314.98681	162.9
[M+H-H2O]+	259.02091	149.1
[M+HCOO]-	321.02185	167.7
[M+CH3COO]-	335.03750	169.1
[M+Na-2H]-	296.99832	160.9
[M]+	276.02310	162.0
[M]-	276.02420	162.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.