CID 3146350

378204-14-9

Structural Information

Molecular Formula
C12H16N4O4S
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(CO)O)CC=C
InChI
InChI=1S/C12H16N4O4S/c1-3-4-16-8-9(15(2)11(20)14-10(8)19)13-12(16)21-6-7(18)5-17/h3,7,17-18H,1,4-6H2,2H3,(H,14,19,20)
InChIKey
WEWKWEHLJIFTFE-UHFFFAOYSA-N
Compound name
8-(2,3-dihydroxypropylsulfanyl)-3-methyl-7-prop-2-enylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

312.08923 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.096506 169.3
[M+Na]+ 335.078448 181.0
[M-H]- 311.081954 166.3
[M+NH4]+ 330.123053 180.9
[M+K]+ 351.052388 174.5
[M+H-H2O]+ 295.086490 162.8
[M+HCOO]- 357.087431 180.3
[M+CH3COO]- 371.103081 198.2
[M+Na-2H]- 333.063896 168.5
[M]+ 312.08868142 175.0
[M]- 312.08977858 175.0
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.