CID 96548

39112-72-6

Structural Information

Molecular Formula
C8H9N3O2
SMILES
CN1C2=C(C=CN2)C(=O)N(C1=O)C
InChI
InChI=1S/C8H9N3O2/c1-10-6-5(3-4-9-6)7(12)11(2)8(10)13/h3-4,9H,1-2H3
InChIKey
SKJJVYVZMFKWBP-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

179.06947 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.07675 133.6
[M+Na]+ 202.05869 147.7
[M-H]- 178.06219 134.7
[M+NH4]+ 197.10329 152.9
[M+K]+ 218.03263 143.6
[M+H-H2O]+ 162.06673 127.0
[M+HCOO]- 224.06767 155.9
[M+CH3COO]- 238.08332 178.4
[M+Na-2H]- 200.04414 140.3
[M]+ 179.06892 136.9
[M]- 179.07002 136.9
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