CID 67864570

4-[(4-ethoxy-2,3-difluorophenyl)ethynyl]-4'-propyl-1,1'-biphenyl

Structural Information

Molecular Formula
C25H22F2O
SMILES
CCCC1=CC=C(C=C1)C2=CC=C(C=C2)C#CC3=C(C(=C(C=C3)OCC)F)F
InChI
InChI=1S/C25H22F2O/c1-3-5-18-6-11-20(12-7-18)21-13-8-19(9-14-21)10-15-22-16-17-23(28-4-2)25(27)24(22)26/h6-9,11-14,16-17H,3-5H2,1-2H3
InChIKey
MSALPBIGSAXTJJ-UHFFFAOYSA-N
Compound name
1-ethoxy-2,3-difluoro-4-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

376.16388 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.17116 192.0
[M+Na]+ 399.15310 203.1
[M-H]- 375.15660 195.9
[M+NH4]+ 394.19770 202.6
[M+K]+ 415.12704 192.5
[M+H-H2O]+ 359.16114 175.2
[M+HCOO]- 421.16208 206.3
[M+CH3COO]- 435.17773 224.7
[M+Na-2H]- 397.13855 190.4
[M]+ 376.16333 186.6
[M]- 376.16443 186.6
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

patents stripe