CID 3867243

726152-43-8

Structural Information

Molecular Formula
C16H15N3O5
SMILES
CN1C(=O)C2=C(NC(=O)C2CC(=O)O)N(C1=O)CC3=CC=CC=C3
InChI
InChI=1S/C16H15N3O5/c1-18-15(23)12-10(7-11(20)21)14(22)17-13(12)19(16(18)24)8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,17,22)(H,20,21)
InChIKey
NTANXJOWCZATGH-UHFFFAOYSA-N
Compound name
2-(1-benzyl-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

6
References

0
Patents

329.10117 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.10845 175.1
[M+Na]+ 352.09039 187.3
[M+NH4]+ 347.13499 178.9
[M+K]+ 368.06433 185.0
[M-H]- 328.09389 174.3
[M+Na-2H]- 350.07584 177.7
[M]+ 329.10062 176.1
[M]- 329.10172 176.1
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

No patent data available for this compound.