CID 802748

Oprea1_396687

Structural Information

Molecular Formula
C12H16N4O4S
SMILES
CCCN1C2=C(N=C1SCCC(=O)O)N(C(=O)NC2=O)C
InChI
InChI=1S/C12H16N4O4S/c1-3-5-16-8-9(15(2)11(20)14-10(8)19)13-12(16)21-6-4-7(17)18/h3-6H2,1-2H3,(H,17,18)(H,14,19,20)
InChIKey
GJOQWJLUCLPHNN-UHFFFAOYSA-N
Compound name
3-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.08923 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.09651 168.9
[M+Na]+ 335.07845 181.1
[M-H]- 311.08195 167.2
[M+NH4]+ 330.12305 181.2
[M+K]+ 351.05239 175.4
[M+H-H2O]+ 295.08649 162.1
[M+HCOO]- 357.08743 181.4
[M+CH3COO]- 371.10308 200.4
[M+Na-2H]- 333.06390 168.5
[M]+ 312.08868 176.4
[M]- 312.08978 176.4
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.