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 173.1
[M+Na]+ 335.07845 184.3
[M+NH4]+ 330.12305 176.8
[M+K]+ 351.05239 180.1
[M-H]- 311.08195 170.0
[M+Na-2H]- 333.06390 173.6
[M]+ 312.08868 173.9
[M]- 312.08978 173.9
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.