CID 197796

Metet

Structural Information

Molecular Formula
C10H14N4O2S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCSC
InChI
InChI=1S/C10H14N4O2S/c1-12-8-7(9(15)13(2)10(12)16)14(6-11-8)4-5-17-3/h6H,4-5H2,1-3H3
InChIKey
JRAVCFJEITZUQS-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-(2-methylsulfanylethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

206
Patents

254.08374 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.091016 154.4
[M+Na]+ 277.072958 169.3
[M-H]- 253.076464 155.8
[M+NH4]+ 272.117563 171.0
[M+K]+ 293.046898 164.5
[M+H-H2O]+ 237.081000 147.5
[M+HCOO]- 299.081941 171.1
[M+CH3COO]- 313.097591 194.8
[M+Na-2H]- 275.058406 156.3
[M]+ 254.08319142 163.4
[M]- 254.08428858 163.4
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

patents stripe