CID 510670

2,4-dioxo-4-[3-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butoxy]phenyl]butanoic acid

Structural Information

Molecular Formula
C22H19F3N2O5
SMILES
C1=CC=C2C(=C1)N=C(N2CCCCOC3=CC=CC(=C3)C(=O)CC(=O)C(=O)O)C(F)(F)F
InChI
InChI=1S/C22H19F3N2O5/c23-22(24,25)21-26-16-8-1-2-9-17(16)27(21)10-3-4-11-32-15-7-5-6-14(12-15)18(28)13-19(29)20(30)31/h1-2,5-9,12H,3-4,10-11,13H2,(H,30,31)
InChIKey
FBYQTCKIAMCAIQ-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-[3-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butoxy]phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.1246 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.13188 202.1
[M+Na]+ 471.11382 209.2
[M-H]- 447.11732 202.2
[M+NH4]+ 466.15842 209.8
[M+K]+ 487.08776 204.1
[M+H-H2O]+ 431.12186 190.5
[M+HCOO]- 493.12280 215.1
[M+CH3COO]- 507.13845 227.6
[M+Na-2H]- 469.09927 201.1
[M]+ 448.12405 204.5
[M]- 448.12515 204.5
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.