CID 367814

Nsc637879

Structural Information

Molecular Formula
C8H8N4O4
SMILES
CN1C(=O)C2=C(N=CN2)N(C1=O)CC(=O)O
InChI
InChI=1S/C8H8N4O4/c1-11-7(15)5-6(10-3-9-5)12(8(11)16)2-4(13)14/h3H,2H2,1H3,(H,9,10)(H,13,14)
InChIKey
ACAUEEQITGAJIN-UHFFFAOYSA-N
Compound name
2-(1-methyl-2,6-dioxo-7H-purin-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.05455 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.06183 144.1
[M+Na]+ 247.04377 157.2
[M-H]- 223.04727 142.7
[M+NH4]+ 242.08837 159.0
[M+K]+ 263.01771 153.2
[M+H-H2O]+ 207.05181 136.9
[M+HCOO]- 269.05275 163.0
[M+CH3COO]- 283.06840 183.6
[M+Na-2H]- 245.02922 149.2
[M]+ 224.05400 147.5
[M]- 224.05510 147.5
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.