CID 160357

36888-99-0

Structural Information

Molecular Formula
C16H9N5O6
SMILES
C1=CC=C2C(=C1)C(=C3C(=O)NC(=O)NC3=O)N=C2C4=C(NC(=O)NC4=O)O
InChI
InChI=1S/C16H9N5O6/c22-11-7(12(23)19-15(26)18-11)9-5-3-1-2-4-6(5)10(17-9)8-13(24)20-16(27)21-14(8)25/h1-4H,(H2,18,19,22,23,26)(H3,20,21,24,25,27)
InChIKey
VXQNQGCWKZPKET-UHFFFAOYSA-N
Compound name
5-[3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)isoindol-1-ylidene]-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

131
Patents

367.0553 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.06258 186.9
[M+Na]+ 390.04452 197.4
[M-H]- 366.04802 186.6
[M+NH4]+ 385.08912 191.6
[M+K]+ 406.01846 188.1
[M+H-H2O]+ 350.05256 177.6
[M+HCOO]- 412.05350 195.5
[M+CH3COO]- 426.06915 193.9
[M+Na-2H]- 388.02997 185.4
[M]+ 367.05475 180.7
[M]- 367.05585 180.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe