CID 74644

6-benzylthioguanine

Structural Information

Molecular Formula

C₁₂H₁₁N₅S

SMILES

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

InChI

InChI=1S/C12H11N5S/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17)

InChIKey

JQMGATKUPCKDEG-UHFFFAOYSA-N

Compound name

6-benzylsulfanyl-7H-purin-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 121
Patents: 257.07352 Da
Monoisotopic Mass: 1.8
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]+	258.08080	153.4
[M+Na]+	280.06274	168.0
[M+NH4]+	275.10734	161.4
[M+K]+	296.03668	160.6
[M-H]-	256.06624	156.5
[M+Na-2H]-	278.04819	161.7
[M]+	257.07297	156.8
[M]-	257.07407	156.8

Literature stripe

literature stripe

Patent stripe

patents stripe