CID 15430974

Tfpo-cf2-4bch

Structural Information

Molecular Formula
C23H31F5O
SMILES
CCCCC1CCC(CC1)C2CCC(CC2)C(OC3=CC(=C(C(=C3)F)F)F)(F)F
InChI
InChI=1S/C23H31F5O/c1-2-3-4-15-5-7-16(8-6-15)17-9-11-18(12-10-17)23(27,28)29-19-13-20(24)22(26)21(25)14-19/h13-18H,2-12H2,1H3
InChIKey
WELSHPCADZUKDK-UHFFFAOYSA-N
Compound name
5-[[4-(4-butylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

418.2295 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.23678 203.6
[M+Na]+ 441.21872 206.8
[M-H]- 417.22222 204.5
[M+NH4]+ 436.26332 213.4
[M+K]+ 457.19266 200.1
[M+H-H2O]+ 401.22676 190.0
[M+HCOO]- 463.22770 210.5
[M+CH3COO]- 477.24335 228.6
[M+Na-2H]- 439.20417 196.9
[M]+ 418.22895 191.6
[M]- 418.23005 191.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe