CID 510730

2,4-dioxo-4-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]butanoic acid

Structural Information

Molecular Formula
C18H13F3O5
SMILES
C1=CC(=CC(=C1)C(F)(F)F)COC2=CC=CC(=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C18H13F3O5/c19-18(20,21)13-5-1-3-11(7-13)10-26-14-6-2-4-12(8-14)15(22)9-16(23)17(24)25/h1-8H,9-10H2,(H,24,25)
InChIKey
GWUHPDBWVMBIOQ-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.0715 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.07878 178.4
[M+Na]+ 389.06072 184.7
[M-H]- 365.06422 179.7
[M+NH4]+ 384.10532 189.2
[M+K]+ 405.03466 181.2
[M+H-H2O]+ 349.06876 168.1
[M+HCOO]- 411.06970 193.6
[M+CH3COO]- 425.08535 212.1
[M+Na-2H]- 387.04617 178.2
[M]+ 366.07095 177.0
[M]- 366.07205 177.0
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

No patent data available for this compound.