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]+ 296.12410 164.9
[M+Na]+ 318.10604 175.5
[M-H]- 294.10954 163.8
[M+NH4]+ 313.15064 178.4
[M+K]+ 334.07998 171.2
[M+H-H2O]+ 278.11408 158.1
[M+HCOO]- 340.11502 180.8
[M+CH3COO]- 354.13067 200.4
[M+Na-2H]- 316.09149 164.5
[M]+ 295.11627 168.2
[M]- 295.11737 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.