CID 130226856

Methyl 4-(benzyloxy)-3,5-difluorobenzoate

Structural Information

Molecular Formula
C15H12F2O3
SMILES
COC(=O)C1=CC(=C(C(=C1)F)OCC2=CC=CC=C2)F
InChI
InChI=1S/C15H12F2O3/c1-19-15(18)11-7-12(16)14(13(17)8-11)20-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3
InChIKey
FGSBWYBLOUDMTI-UHFFFAOYSA-N
Compound name
methyl 3,5-difluoro-4-phenylmethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

278.07544 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.08272 158.7
[M+Na]+ 301.06466 167.7
[M-H]- 277.06816 163.3
[M+NH4]+ 296.10926 174.8
[M+K]+ 317.03860 164.3
[M+H-H2O]+ 261.07270 149.3
[M+HCOO]- 323.07364 180.4
[M+CH3COO]- 337.08929 199.3
[M+Na-2H]- 299.05011 161.6
[M]+ 278.07489 160.0
[M]- 278.07599 160.0
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