CID 166483

76199-85-4

Structural Information

Molecular Formula
C16H11N5O4
SMILES
CNC(=O)C(=C1C2=CC=CC=C2C(=N1)C3=C(NC(=O)NC3=O)O)C#N
InChI
InChI=1S/C16H11N5O4/c1-18-13(22)9(6-17)11-7-4-2-3-5-8(7)12(19-11)10-14(23)20-16(25)21-15(10)24/h2-5H,1H3,(H,18,22)(H3,20,21,23,24,25)
InChIKey
SNZMGUPMUOWIDP-UHFFFAOYSA-N
Compound name
2-cyano-2-[3-(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)isoindol-1-ylidene]-N-methylacetamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

52
Patents

337.08112 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.08840 182.9
[M+Na]+ 360.07034 193.0
[M-H]- 336.07384 182.0
[M+NH4]+ 355.11494 191.0
[M+K]+ 376.04428 185.5
[M+H-H2O]+ 320.07838 167.4
[M+HCOO]- 382.07932 195.1
[M+CH3COO]- 396.09497 215.3
[M+Na-2H]- 358.05579 182.5
[M]+ 337.08057 175.2
[M]- 337.08167 175.2
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