CID 15430973

(trans,trans)-5-((4'-ethyl(1,1'-bicyclohexyl)-4-yl)-difluormethoxy)-1,2,3-trifluorbenzene

Structural Information

Molecular Formula
C21H27F5O
SMILES
CCC1CCC(CC1)C2CCC(CC2)C(OC3=CC(=C(C(=C3)F)F)F)(F)F
InChI
InChI=1S/C21H27F5O/c1-2-13-3-5-14(6-4-13)15-7-9-16(10-8-15)21(25,26)27-17-11-18(22)20(24)19(23)12-17/h11-16H,2-10H2,1H3
InChIKey
QDQBCDLRUZIZSB-UHFFFAOYSA-N
Compound name
5-[[4-(4-ethylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

390.1982 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.20548 194.5
[M+Na]+ 413.18742 198.6
[M-H]- 389.19092 195.9
[M+NH4]+ 408.23202 205.5
[M+K]+ 429.16136 192.4
[M+H-H2O]+ 373.19546 181.3
[M+HCOO]- 435.19640 202.2
[M+CH3COO]- 449.21205 222.8
[M+Na-2H]- 411.17287 189.0
[M]+ 390.19765 181.8
[M]- 390.19875 181.8
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