CID 3677892

726153-21-5

Structural Information

Molecular Formula
C13H17N3O5
SMILES
CCCCN1C2=C(C(C(=O)N2)CC(=O)O)C(=O)N(C1=O)C
InChI
InChI=1S/C13H17N3O5/c1-3-4-5-16-10-9(12(20)15(2)13(16)21)7(6-8(17)18)11(19)14-10/h7H,3-6H2,1-2H3,(H,14,19)(H,17,18)
InChIKey
XBWXLGKVOUZYKI-UHFFFAOYSA-N
Compound name
2-(1-butyl-3-methyl-2,4,6-trioxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.11682 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.124096 164.9
[M+Na]+ 318.106038 175.5
[M-H]- 294.109544 163.8
[M+NH4]+ 313.150643 178.4
[M+K]+ 334.079978 171.2
[M+H-H2O]+ 278.114080 158.1
[M+HCOO]- 340.115021 180.8
[M+CH3COO]- 354.130671 200.4
[M+Na-2H]- 316.091486 164.5
[M]+ 295.11627142 168.2
[M]- 295.11736858 168.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.