CID 46741424

1086386-36-8

Structural Information

Molecular Formula
C13H17N3O5
SMILES
CN1C2=C(C=C(N2CCCOC)C(=O)O)C(=O)N(C1=O)C
InChI
InChI=1S/C13H17N3O5/c1-14-10-8(11(17)15(2)13(14)20)7-9(12(18)19)16(10)5-4-6-21-3/h7H,4-6H2,1-3H3,(H,18,19)
InChIKey
OUBHLDWBXNFBGV-UHFFFAOYSA-N
Compound name
7-(3-methoxypropyl)-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

295.11682 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.124096 162.9
[M+Na]+ 318.106038 175.7
[M-H]- 294.109544 164.1
[M+NH4]+ 313.150643 177.5
[M+K]+ 334.079978 172.4
[M+H-H2O]+ 278.114080 155.8
[M+HCOO]- 340.115021 183.1
[M+CH3COO]- 354.130671 202.6
[M+Na-2H]- 316.091486 164.9
[M]+ 295.11627142 171.7
[M]- 295.11736858 171.7
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.