CID 129318409

2724689-73-8

Structural Information

Molecular Formula
C22H22FN3O3
SMILES
C1C[N+](CC=C1N2C3=CC=CC=C3NC2=O)(CCCC(=O)C4=CC=C(C=C4)F)[O-]
InChI
InChI=1S/C22H22FN3O3/c23-17-9-7-16(8-10-17)21(27)6-3-13-26(29)14-11-18(12-15-26)25-20-5-2-1-4-19(20)24-22(25)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28)
InChIKey
ARTHCXQTVPBNMX-UHFFFAOYSA-N
Compound name
3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-yl]-1H-benzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.16452 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.17180 192.3
[M+Na]+ 418.15374 199.2
[M-H]- 394.15724 195.3
[M+NH4]+ 413.19834 201.8
[M+K]+ 434.12768 186.3
[M+H-H2O]+ 378.16178 184.9
[M+HCOO]- 440.16272 206.2
[M+CH3COO]- 454.17837 207.6
[M+Na-2H]- 416.13919 195.6
[M]+ 395.16397 187.6
[M]- 395.16507 187.6
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.