CID 138577780

4pet2odfb

Structural Information

Molecular Formula
C26H28F2O
SMILES
CCCCC1=CC=C(C=C1)CCC2=CC=C(C=C2)C3=C(C(=C(C=C3)OCC)F)F
InChI
InChI=1S/C26H28F2O/c1-3-5-6-19-7-9-20(10-8-19)11-12-21-13-15-22(16-14-21)23-17-18-24(29-4-2)26(28)25(23)27/h7-10,13-18H,3-6,11-12H2,1-2H3
InChIKey
OJYFBANGRYHRMB-UHFFFAOYSA-N
Compound name
1-[4-[2-(4-butylphenyl)ethyl]phenyl]-4-ethoxy-2,3-difluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

394.21082 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.21810 199.1
[M+Na]+ 417.20004 206.4
[M-H]- 393.20354 205.7
[M+NH4]+ 412.24464 210.5
[M+K]+ 433.17398 198.8
[M+H-H2O]+ 377.20808 187.0
[M+HCOO]- 439.20902 218.5
[M+CH3COO]- 453.22467 226.6
[M+Na-2H]- 415.18549 197.8
[M]+ 394.21027 200.6
[M]- 394.21137 200.6
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