CID 31185

Flufenisal

Structural Information

Molecular Formula
C15H11FO4
SMILES
CC(=O)OC1=C(C=C(C=C1)C2=CC=C(C=C2)F)C(=O)O
InChI
InChI=1S/C15H11FO4/c1-9(17)20-14-7-4-11(8-13(14)15(18)19)10-2-5-12(16)6-3-10/h2-8H,1H3,(H,18,19)
InChIKey
XKSAJZSJKURQRX-UHFFFAOYSA-N
Compound name
2-acetyloxy-5-(4-fluorophenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

15415
Patents

274.06415 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.07143 157.4
[M+Na]+ 297.05337 165.8
[M-H]- 273.05687 162.2
[M+NH4]+ 292.09797 172.8
[M+K]+ 313.02731 162.6
[M+H-H2O]+ 257.06141 149.4
[M+HCOO]- 319.06235 178.1
[M+CH3COO]- 333.07800 196.4
[M+Na-2H]- 295.03882 159.4
[M]+ 274.06360 158.1
[M]- 274.06470 158.1
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