CID 3070553

Brn 5103237

Structural Information

Molecular Formula
C17H15FO4
SMILES
C[C@@]1(C2=C(C=CC(=C2)F)O[C@@H](O1)C(=O)OC)C3=CC=CC=C3
InChI
InChI=1S/C17H15FO4/c1-17(11-6-4-3-5-7-11)13-10-12(18)8-9-14(13)21-16(22-17)15(19)20-2/h3-10,16H,1-2H3/t16-,17-/m0/s1
InChIKey
QUQFGOUEVDXOBK-IRXDYDNUSA-N
Compound name
methyl (2S,4S)-6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.09543 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.10271 167.5
[M+Na]+ 325.08465 176.2
[M-H]- 301.08815 175.5
[M+NH4]+ 320.12925 182.9
[M+K]+ 341.05859 175.6
[M+H-H2O]+ 285.09269 158.9
[M+HCOO]- 347.09363 184.9
[M+CH3COO]- 361.10928 203.1
[M+Na-2H]- 323.07010 173.8
[M]+ 302.09488 169.6
[M]- 302.09598 169.6
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

No patent data available for this compound.