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]+ 253.11176 155.9
[M+Na]+ 275.09370 169.3
[M-H]- 251.09720 155.3
[M+NH4]+ 270.13830 171.8
[M+K]+ 291.06764 163.0
[M+H-H2O]+ 235.10174 148.9
[M+HCOO]- 297.10268 170.6
[M+CH3COO]- 311.11833 191.9
[M+Na-2H]- 273.07915 157.5
[M]+ 252.10393 161.6
[M]- 252.10503 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.