CID 41790

56223-59-7

Structural Information

Molecular Formula

C₁₁H₁₇N₅O₂S

SMILES

CN1C2=C(N=C1SCCCN)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C11H17N5O2S/c1-14-7-8(13-10(14)19-6-4-5-12)15(2)11(18)16(3)9(7)17/h4-6,12H2,1-3H3

InChIKey

NYTLVBXAVSJPEB-UHFFFAOYSA-N

Compound name

8-(3-aminopropylsulfanyl)-1,3,7-trimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 283.1103 Da
Monoisotopic Mass: -0.2
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]+	284.117576	163.9
[M+Na]+	306.099518	178.1
[M-H]-	282.103024	164.8
[M+NH4]+	301.144123	178.9
[M+K]+	322.073458	172.5
[M+H-H2O]+	266.107560	156.7
[M+HCOO]-	328.108501	180.5
[M+CH3COO]-	342.124151	203.4
[M+Na-2H]-	304.084966	164.3
[M]+	283.10975142	171.8
[M]-	283.11084858	171.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.