CID 207350

Brn 4522268

Structural Information

Molecular Formula
C14H12FNO3
SMILES
C1C[C@H]2[C@H]3[C@@H]([C@@H]1O2)C(=O)N(C3=O)C4=CC=CC=C4F
InChI
InChI=1S/C14H12FNO3/c15-7-3-1-2-4-8(7)16-13(17)11-9-5-6-10(19-9)12(11)14(16)18/h1-4,9-12H,5-6H2/t9-,10+,11-,12+
InChIKey
KEKIUNPUASPCRU-BKUVIOGVSA-N
Compound name
(3aR,4S,7R,7aS)-2-(2-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.0801 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.08738 155.4
[M+Na]+ 284.06932 165.6
[M-H]- 260.07282 161.6
[M+NH4]+ 279.11392 177.8
[M+K]+ 300.04326 162.5
[M+H-H2O]+ 244.07736 150.7
[M+HCOO]- 306.07830 173.4
[M+CH3COO]- 320.09395 168.5
[M+Na-2H]- 282.05477 154.8
[M]+ 261.07955 155.9
[M]- 261.08065 155.9
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