CID 207733

30627-44-2

Structural Information

Molecular Formula

C₁₄H₁₂FNO₃

SMILES

C1CC2C3[C@H]([C@@H]1O2)C(=O)N(C3=O)C4=CC(=CC=C4)F

InChI

InChI=1S/C14H12FNO3/c15-7-2-1-3-8(6-7)16-13(17)11-9-4-5-10(19-9)12(11)14(16)18/h1-3,6,9-12H,4-5H2/t9-,10?,11+,12?/m1/s1

InChIKey

NPACSOMNMYSVDQ-ZYGVAYEYSA-N

Compound name

(7R,7aR)-2-(3-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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	262.087376	155.4
[M+Na]+	284.069318	165.6
[M-H]-	260.072824	161.6
[M+NH4]+	279.113923	177.8
[M+K]+	300.043258	162.5
[M+H-H2O]+	244.077360	150.7
[M+HCOO]-	306.078301	173.4
[M+CH3COO]-	320.093951	168.5
[M+Na-2H]-	282.054766	154.8
[M]+	261.07955142	155.9
[M]-	261.08064858	155.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe