CID 67683080

1149373-93-2

Structural Information

Molecular Formula
C28H28F2
SMILES
CCCCCC1=CC(=C(C(=C1)F)C#CC2=CC=C(C=C2)C3=CC=C(C=C3)CCC)F
InChI
InChI=1S/C28H28F2/c1-3-5-6-8-23-19-27(29)26(28(30)20-23)18-13-22-11-16-25(17-12-22)24-14-9-21(7-4-2)10-15-24/h9-12,14-17,19-20H,3-8H2,1-2H3
InChIKey
YJTVTGHPLYVLAX-UHFFFAOYSA-N
Compound name
1,3-difluoro-5-pentyl-2-[2-[4-(4-propylphenyl)phenyl]ethynyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

402.2159 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.22318 200.7
[M+Na]+ 425.20512 210.7
[M-H]- 401.20862 204.1
[M+NH4]+ 420.24972 210.4
[M+K]+ 441.17906 198.8
[M+H-H2O]+ 385.21316 183.6
[M+HCOO]- 447.21410 213.9
[M+CH3COO]- 461.22975 230.8
[M+Na-2H]- 423.19057 197.6
[M]+ 402.21535 194.9
[M]- 402.21645 194.9
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.