CID 135415608

Chembl114336

Structural Information

Molecular Formula
C14H21N5OS
SMILES
CCCCCCN1C2=C(C(=O)NC(=N2)N)N(C1=S)CC=C
InChI
InChI=1S/C14H21N5OS/c1-3-5-6-7-9-19-11-10(12(20)17-13(15)16-11)18(8-4-2)14(19)21/h4H,2-3,5-9H2,1H3,(H3,15,16,17,20)
InChIKey
HGVFRJKYTSAHPN-UHFFFAOYSA-N
Compound name
2-amino-9-hexyl-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.14667 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.15395 172.7
[M+Na]+ 330.13589 184.8
[M-H]- 306.13939 171.4
[M+NH4]+ 325.18049 185.8
[M+K]+ 346.10983 176.6
[M+H-H2O]+ 290.14393 165.1
[M+HCOO]- 352.14487 186.8
[M+CH3COO]- 366.16052 205.7
[M+Na-2H]- 328.12134 171.9
[M]+ 307.14612 177.4
[M]- 307.14722 177.4
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.