CID 4962437

257613-44-8

Structural Information

Molecular Formula
C12H8N2O4
SMILES
C1=CC=C2C(=C1)C3=C(O2)C(=O)N(C=N3)CC(=O)O
InChI
InChI=1S/C12H8N2O4/c15-9(16)5-14-6-13-10-7-3-1-2-4-8(7)18-11(10)12(14)17/h1-4,6H,5H2,(H,15,16)
InChIKey
CCLZWLMZZHIGPX-UHFFFAOYSA-N
Compound name
2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

3
Patents

244.0484 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.05568 149.1
[M+Na]+ 267.03762 163.7
[M+NH4]+ 262.08222 156.1
[M+K]+ 283.01156 160.4
[M-H]- 243.04112 150.7
[M+Na-2H]- 265.02307 153.8
[M]+ 244.04785 151.5
[M]- 244.04895 151.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe