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]+ 330.108446 173.5
[M+Na]+ 352.090388 183.9
[M-H]- 328.093894 175.9
[M+NH4]+ 347.134993 185.0
[M+K]+ 368.064328 178.4
[M+H-H2O]+ 312.098430 165.2
[M+HCOO]- 374.099371 189.7
[M+CH3COO]- 388.115021 205.4
[M+Na-2H]- 350.075836 173.7
[M]+ 329.10062142 175.3
[M]- 329.10171858 175.3
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.