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 152.4
[M+Na]+ 274.07982 165.9
[M-H]- 250.08332 152.5
[M+NH4]+ 269.12442 168.2
[M+K]+ 290.05376 161.5
[M+H-H2O]+ 234.08786 146.0
[M+HCOO]- 296.08880 171.5
[M+CH3COO]- 310.10445 192.2
[M+Na-2H]- 272.06527 154.6
[M]+ 251.09005 157.2
[M]- 251.09115 157.2
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.