CID 51060088

2-[2-(2',4'-difluoro[1,1'-biphenyl]-4-yl)-2-oxoethoxy]-3-methoxybenzonitrile

Structural Information

Molecular Formula
C22H15F2NO3
SMILES
COC1=CC=CC(=C1OCC(=O)C2=CC=C(C=C2)C3=C(C=C(C=C3)F)F)C#N
InChI
InChI=1S/C22H15F2NO3/c1-27-21-4-2-3-16(12-25)22(21)28-13-20(26)15-7-5-14(6-8-15)18-10-9-17(23)11-19(18)24/h2-11H,13H2,1H3
InChIKey
XNBRXAWWMAFOLG-UHFFFAOYSA-N
Compound name
2-[2-[4-(2,4-difluorophenyl)phenyl]-2-oxoethoxy]-3-methoxybenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.102 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.10928 189.8
[M+Na]+ 402.09122 200.7
[M-H]- 378.09472 195.1
[M+NH4]+ 397.13582 199.8
[M+K]+ 418.06516 193.1
[M+H-H2O]+ 362.09926 172.3
[M+HCOO]- 424.10020 206.6
[M+CH3COO]- 438.11585 228.4
[M+Na-2H]- 400.07667 189.1
[M]+ 379.10145 185.8
[M]- 379.10255 185.8
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.