CID 135415604

Chembl116500

Structural Information

Molecular Formula
C11H17N5OS
SMILES
CCCCCCN1C2=C(C(=O)NC(=N2)N)NC1=S
InChI
InChI=1S/C11H17N5OS/c1-2-3-4-5-6-16-8-7(13-11(16)18)9(17)15-10(12)14-8/h2-6H2,1H3,(H,13,18)(H3,12,14,15,17)
InChIKey
XEPDSEZPFHJLKS-UHFFFAOYSA-N
Compound name
2-amino-9-hexyl-8-sulfanylidene-1,7-dihydropurin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

267.1154 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.12268 160.0
[M+Na]+ 290.10462 172.0
[M-H]- 266.10812 157.5
[M+NH4]+ 285.14922 173.9
[M+K]+ 306.07856 164.3
[M+H-H2O]+ 250.11266 153.0
[M+HCOO]- 312.11360 173.6
[M+CH3COO]- 326.12925 194.0
[M+Na-2H]- 288.09007 161.1
[M]+ 267.11485 162.3
[M]- 267.11595 162.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.