CID 25210531

3-[(1e,7e)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid

Structural Information

Molecular Formula
C15H14N4O6
SMILES
C1=CC(=CC(=C1)C(=O)O)/C=N/OCCO/N=C/C2=CC(=O)NC(=O)N2
InChI
InChI=1S/C15H14N4O6/c20-13-7-12(18-15(23)19-13)9-17-25-5-4-24-16-8-10-2-1-3-11(6-10)14(21)22/h1-3,6-9H,4-5H2,(H,21,22)(H2,18,19,20,23)/b16-8+,17-9+
InChIKey
TUYDQQMKXSQIQG-GONBZBRSSA-N
Compound name
3-[(E)-2-[(E)-(2,4-dioxo-1H-pyrimidin-6-yl)methylideneamino]oxyethoxyiminomethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

346.09134 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.09862 173.4
[M+Na]+ 369.08056 180.3
[M-H]- 345.08406 176.5
[M+NH4]+ 364.12516 182.0
[M+K]+ 385.05450 176.3
[M+H-H2O]+ 329.08860 163.1
[M+HCOO]- 391.08954 196.3
[M+CH3COO]- 405.10519 210.8
[M+Na-2H]- 367.06601 178.7
[M]+ 346.09079 175.8
[M]- 346.09189 175.8
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