CID 134970125

(s)-5-fluoro-3-methylisobenzofuran-1(3h)-one

Structural Information

Molecular Formula
C9H7FO2
SMILES
C[C@H]1C2=C(C=CC(=C2)F)C(=O)O1
InChI
InChI=1S/C9H7FO2/c1-5-8-4-6(10)2-3-7(8)9(11)12-5/h2-5H,1H3/t5-/m0/s1
InChIKey
GZPUPDFZOLCBAD-YFKPBYRVSA-N
Compound name
(3S)-5-fluoro-3-methyl-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

166.04301 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.050286 128.0
[M+Na]+ 189.032228 139.0
[M-H]- 165.035734 132.8
[M+NH4]+ 184.076833 150.9
[M+K]+ 205.006168 137.6
[M+H-H2O]+ 149.040270 122.8
[M+HCOO]- 211.041211 150.5
[M+CH3COO]- 225.056861 178.3
[M+Na-2H]- 187.017676 134.4
[M]+ 166.04246142 128.9
[M]- 166.04355858 128.9
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

patents stripe