CID 23391158

3dft

Structural Information

Molecular Formula
C21H18F2
SMILES
CCCC1=CC=C(C=C1)C2=CC=C(C=C2)C3=C(C=C(C=C3)F)F
InChI
InChI=1S/C21H18F2/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)20-13-12-19(22)14-21(20)23/h4-14H,2-3H2,1H3
InChIKey
VGTPITGLDSQHKE-UHFFFAOYSA-N
Compound name
2,4-difluoro-1-[4-(4-propylphenyl)phenyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

308.13766 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.14494 172.1
[M+Na]+ 331.12688 180.9
[M-H]- 307.13038 179.4
[M+NH4]+ 326.17148 186.9
[M+K]+ 347.10082 173.7
[M+H-H2O]+ 291.13492 161.3
[M+HCOO]- 353.13586 193.1
[M+CH3COO]- 367.15151 183.4
[M+Na-2H]- 329.11233 174.5
[M]+ 308.13711 170.3
[M]- 308.13821 170.3
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