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]+ 296.12410 162.9
[M+Na]+ 318.10604 175.7
[M-H]- 294.10954 164.1
[M+NH4]+ 313.15064 177.5
[M+K]+ 334.07998 172.4
[M+H-H2O]+ 278.11408 155.8
[M+HCOO]- 340.11502 183.1
[M+CH3COO]- 354.13067 202.6
[M+Na-2H]- 316.09149 164.9
[M]+ 295.11627 171.7
[M]- 295.11737 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.