CID 22184030

Benzene, 1-[(trans,trans)-4'-ethyl[1,1'-bicyclohexyl]-4-yl]-2,3-difluoro-4-methyl-

Structural Information

Molecular Formula
C21H30F2
SMILES
CCC1CCC(CC1)C2CCC(CC2)C3=C(C(=C(C=C3)C)F)F
InChI
InChI=1S/C21H30F2/c1-3-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-13-4-14(2)20(22)21(19)23/h4,13,15-18H,3,5-12H2,1-2H3
InChIKey
GDXLAJNVPUQWRF-UHFFFAOYSA-N
Compound name
1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

197
Patents

320.23157 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.23885 180.3
[M+Na]+ 343.22079 183.8
[M-H]- 319.22429 185.7
[M+NH4]+ 338.26539 194.5
[M+K]+ 359.19473 177.9
[M+H-H2O]+ 303.22883 169.8
[M+HCOO]- 365.22977 192.7
[M+CH3COO]- 379.24542 212.1
[M+Na-2H]- 341.20624 175.9
[M]+ 320.23102 170.2
[M]- 320.23212 170.2
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