CID 17990426

5pet2odfb

Structural Information

Molecular Formula
C27H30F2O
SMILES
CCCCCC1=CC=C(C=C1)CCC2=CC=C(C=C2)C3=C(C(=C(C=C3)OCC)F)F
InChI
InChI=1S/C27H30F2O/c1-3-5-6-7-20-8-10-21(11-9-20)12-13-22-14-16-23(17-15-22)24-18-19-25(30-4-2)27(29)26(24)28/h8-11,14-19H,3-7,12-13H2,1-2H3
InChIKey
MWRUTJDXTNLMPN-UHFFFAOYSA-N
Compound name
1-ethoxy-2,3-difluoro-4-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

408.22647 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.23375 203.7
[M+Na]+ 431.21569 210.5
[M-H]- 407.21919 210.0
[M+NH4]+ 426.26029 214.5
[M+K]+ 447.18963 202.7
[M+H-H2O]+ 391.22373 191.3
[M+HCOO]- 453.22467 222.7
[M+CH3COO]- 467.24032 229.5
[M+Na-2H]- 429.20114 201.8
[M]+ 408.22592 205.5
[M]- 408.22702 205.5
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