CID 576378

1-methyl-4-[(trans,trans)-4'-propyl[1,1'-bicyclohexyl]-4-yl]benzene

Structural Information

Molecular Formula
C22H34
SMILES
CCCC1CCC(CC1)C2CCC(CC2)C3=CC=C(C=C3)C
InChI
InChI=1S/C22H34/c1-3-4-18-7-11-20(12-8-18)22-15-13-21(14-16-22)19-9-5-17(2)6-10-19/h5-6,9-10,18,20-22H,3-4,7-8,11-16H2,1-2H3
InChIKey
SDESCXGEQILYTQ-UHFFFAOYSA-N
Compound name
1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

367
Patents

298.26605 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.27333 177.6
[M+Na]+ 321.25527 178.6
[M-H]- 297.25877 184.8
[M+NH4]+ 316.29987 192.2
[M+K]+ 337.22921 173.4
[M+H-H2O]+ 281.26331 168.4
[M+HCOO]- 343.26425 191.9
[M+CH3COO]- 357.27990 207.4
[M+Na-2H]- 319.24072 175.4
[M]+ 298.26550 169.1
[M]- 298.26660 169.1
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