CID 58731455

123560-57-6

Structural Information

Molecular Formula
C25H28F2O
SMILES
CCCC1CCC(CC1)C2=CC=C(C=C2)C#CC3=C(C(=C(C=C3)OCC)F)F
InChI
InChI=1S/C25H28F2O/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/h8-9,13-14,16-18,20H,3-7,11-12H2,1-2H3
InChIKey
LHHCXPLNJQVGFH-UHFFFAOYSA-N
Compound name
1-ethoxy-2,3-difluoro-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

26
Patents

382.21082 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.21810 191.8
[M+Na]+ 405.20004 200.4
[M-H]- 381.20354 195.1
[M+NH4]+ 400.24464 202.2
[M+K]+ 421.17398 190.0
[M+H-H2O]+ 365.20808 175.3
[M+HCOO]- 427.20902 202.6
[M+CH3COO]- 441.22467 225.6
[M+Na-2H]- 403.18549 188.0
[M]+ 382.21027 182.8
[M]- 382.21137 182.8
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

patents stripe