CID 24836758

97616-67-6

Structural Information

Molecular Formula
C11H16N4OS
SMILES
CCCCN1C2=C(C(=S)N(C1=O)CC)NC=N2
InChI
InChI=1S/C11H16N4OS/c1-3-5-6-15-9-8(12-7-13-9)10(17)14(4-2)11(15)16/h7H,3-6H2,1-2H3,(H,12,13)
InChIKey
FWJNFQMTDLMDAS-UHFFFAOYSA-N
Compound name
3-butyl-1-ethyl-6-sulfanylidene-7H-purin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.10448 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.111756 155.9
[M+Na]+ 275.093698 169.3
[M-H]- 251.097204 155.3
[M+NH4]+ 270.138303 171.8
[M+K]+ 291.067638 163.0
[M+H-H2O]+ 235.101740 148.9
[M+HCOO]- 297.102681 170.6
[M+CH3COO]- 311.118331 191.9
[M+Na-2H]- 273.079146 157.5
[M]+ 252.10393142 161.6
[M]- 252.10502858 161.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.