CID 11264121

6-chloro-2-(methylthio)-7h-purine

Structural Information

Molecular Formula

C₆H₅ClN₄S

SMILES

CSC1=NC2=C(C(=N1)Cl)NC=N2

InChI

InChI=1S/C6H5ClN4S/c1-12-6-10-4(7)3-5(11-6)9-2-8-3/h2H,1H3,(H,8,9,10,11)

InChIKey

QZETWFFTPCZUMJ-UHFFFAOYSA-N

Compound name

6-chloro-2-methylsulfanyl-7H-purine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 199.99234 Da
Monoisotopic Mass: 1.6
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]+	200.99962	137.7
[M+Na]+	222.98156	152.7
[M+NH4]+	218.02616	146.3
[M+K]+	238.95550	145.5
[M-H]-	198.98506	138.1
[M+Na-2H]-	220.96701	143.7
[M]+	199.99179	140.7
[M]-	199.99289	140.7

Literature stripe

literature stripe

Patent stripe

patents stripe