CID 89280814

Tfpo-cf2-3fb

Structural Information

Molecular Formula
C22H16F6O
SMILES
CCCC1=CC=C(C=C1)C2=CC(=C(C=C2)C(OC3=CC(=C(C(=C3)F)F)F)(F)F)F
InChI
InChI=1S/C22H16F6O/c1-2-3-13-4-6-14(7-5-13)15-8-9-17(18(23)10-15)22(27,28)29-16-11-19(24)21(26)20(25)12-16/h4-12H,2-3H2,1H3
InChIKey
PNRQCPWAJZRNLU-UHFFFAOYSA-N
Compound name
5-[difluoro-[2-fluoro-4-(4-propylphenyl)phenyl]methoxy]-1,2,3-trifluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

410.11053 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.11781 194.8
[M+Na]+ 433.09975 205.5
[M-H]- 409.10325 197.3
[M+NH4]+ 428.14435 205.6
[M+K]+ 449.07369 197.5
[M+H-H2O]+ 393.10779 180.2
[M+HCOO]- 455.10873 209.4
[M+CH3COO]- 469.12438 227.4
[M+Na-2H]- 431.08520 193.1
[M]+ 410.10998 190.3
[M]- 410.11108 190.3
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