CID 3021833

Acetoxymethyl 2-(2-fluoro-4-biphenylyl)propionate

Structural Information

Molecular Formula
C18H17FO4
SMILES
CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)OCOC(=O)C
InChI
InChI=1S/C18H17FO4/c1-12(18(21)23-11-22-13(2)20)15-8-9-16(17(19)10-15)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3
InChIKey
DOEZNJRGIBOCSQ-UHFFFAOYSA-N
Compound name
acetyloxymethyl 2-(3-fluoro-4-phenylphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

316.11108 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.11836 171.8
[M+Na]+ 339.10030 178.1
[M-H]- 315.10380 177.0
[M+NH4]+ 334.14490 185.8
[M+K]+ 355.07424 175.6
[M+H-H2O]+ 299.10834 162.8
[M+HCOO]- 361.10928 192.0
[M+CH3COO]- 375.12493 206.8
[M+Na-2H]- 337.08575 172.1
[M]+ 316.11053 174.2
[M]- 316.11163 174.2
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