CID 3041232

Brn 0814194

Structural Information

Molecular Formula
C11H13N3O4
SMILES
CC1=C(C2=C(N1)N(C(=O)N(C2=O)C)C)CC(=O)O
InChI
InChI=1S/C11H13N3O4/c1-5-6(4-7(15)16)8-9(12-5)13(2)11(18)14(3)10(8)17/h12H,4H2,1-3H3,(H,15,16)
InChIKey
LFTCYJTVZWAHHI-UHFFFAOYSA-N
Compound name
2-(1,3,6-trimethyl-2,4-dioxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.0906 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.09788 155.0
[M+Na]+ 274.07982 167.6
[M+NH4]+ 269.12442 159.4
[M+K]+ 290.05376 165.9
[M-H]- 250.08332 152.6
[M+Na-2H]- 272.06527 156.9
[M]+ 251.09005 155.7
[M]- 251.09115 155.7
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.