CID 3043224

Brn 0747940

Structural Information

Molecular Formula
C9H11N3O2
SMILES
CN1C=CC2=C1C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C9H11N3O2/c1-10-5-4-6-7(10)8(13)12(3)9(14)11(6)2/h4-5H,1-3H3
InChIKey
VJEONQKOZGKCAK-UHFFFAOYSA-N
Compound name
1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21399
Patents

193.08513 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.09241 137.0
[M+Na]+ 216.07435 152.0
[M-H]- 192.07785 139.7
[M+NH4]+ 211.11895 156.8
[M+K]+ 232.04829 148.6
[M+H-H2O]+ 176.08239 130.4
[M+HCOO]- 238.08333 160.5
[M+CH3COO]- 252.09898 185.1
[M+Na-2H]- 214.05980 143.0
[M]+ 193.08458 142.9
[M]- 193.08568 142.9
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