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 173.5
[M+Na]+ 352.09039 183.9
[M-H]- 328.09389 175.9
[M+NH4]+ 347.13499 185.0
[M+K]+ 368.06433 178.4
[M+H-H2O]+ 312.09843 165.2
[M+HCOO]- 374.09937 189.7
[M+CH3COO]- 388.11502 205.4
[M+Na-2H]- 350.07584 173.7
[M]+ 329.10062 175.3
[M]- 329.10172 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.