CID 14473878

119990-82-8

Structural Information

Molecular Formula
C28H36F2
SMILES
CCCCC1CCC(CC1)C2CCC(CC2)C3=CC=C(C=C3)C4=CC(=C(C=C4)F)F
InChI
InChI=1S/C28H36F2/c1-2-3-4-20-5-7-21(8-6-20)22-9-11-23(12-10-22)24-13-15-25(16-14-24)26-17-18-27(29)28(30)19-26/h13-23H,2-12H2,1H3
InChIKey
UNLAPPVJQDIYNK-UHFFFAOYSA-N
Compound name
4-[4-[4-(4-butylcyclohexyl)cyclohexyl]phenyl]-1,2-difluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

410.2785 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.28578 206.3
[M+Na]+ 433.26772 207.9
[M-H]- 409.27122 213.6
[M+NH4]+ 428.31232 215.9
[M+K]+ 449.24166 199.7
[M+H-H2O]+ 393.27576 193.0
[M+HCOO]- 455.27670 217.4
[M+CH3COO]- 469.29235 212.2
[M+Na-2H]- 431.25317 200.1
[M]+ 410.27795 195.7
[M]- 410.27905 195.7
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