CID 135415603

Chembl114518

Structural Information

Molecular Formula
C10H15N5OS
SMILES
CCCCCN1C2=C(C(=O)NC(=N2)N)NC1=S
InChI
InChI=1S/C10H15N5OS/c1-2-3-4-5-15-7-6(12-10(15)17)8(16)14-9(11)13-7/h2-5H2,1H3,(H,12,17)(H3,11,13,14,16)
InChIKey
RRXCTKPEXYODFF-UHFFFAOYSA-N
Compound name
2-amino-9-pentyl-8-sulfanylidene-1,7-dihydropurin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

253.09973 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.10701 155.8
[M+Na]+ 276.08895 168.3
[M-H]- 252.09245 153.6
[M+NH4]+ 271.13355 170.3
[M+K]+ 292.06289 160.8
[M+H-H2O]+ 236.09699 149.0
[M+HCOO]- 298.09793 169.8
[M+CH3COO]- 312.11358 166.9
[M+Na-2H]- 274.07440 157.4
[M]+ 253.09918 157.8
[M]- 253.10028 157.8
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.