CID 16074128

2-[(z)-4-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)but-2-enyl]isoindoline-1,3-dione

Structural Information

Molecular Formula
C16H12FN3O4
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)C/C=C\CN3C=C(C(=O)NC3=O)F
InChI
InChI=1S/C16H12FN3O4/c17-12-9-19(16(24)18-13(12)21)7-3-4-8-20-14(22)10-5-1-2-6-11(10)15(20)23/h1-6,9H,7-8H2,(H,18,21,24)/b4-3-
InChIKey
HPMUPVFIUDWFKE-ARJAWSKDSA-N
Compound name
2-[(Z)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)but-2-enyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.08118 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.08846 172.8
[M+Na]+ 352.07040 184.8
[M-H]- 328.07390 175.1
[M+NH4]+ 347.11500 185.2
[M+K]+ 368.04434 177.6
[M+H-H2O]+ 312.07844 163.2
[M+HCOO]- 374.07938 190.5
[M+CH3COO]- 388.09503 205.7
[M+Na-2H]- 350.05585 173.7
[M]+ 329.08063 173.8
[M]- 329.08173 173.8
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

No patent data available for this compound.