CID 41687

1-(1,5-dimethylhexyl)-4-(4-methylpentyl)cyclohexane

Structural Information

Molecular Formula
C20H40
SMILES
CC(C)CCCC1CCC(CC1)C(C)CCCC(C)C
InChI
InChI=1S/C20H40/c1-16(2)8-6-10-18(5)20-14-12-19(13-15-20)11-7-9-17(3)4/h16-20H,6-15H2,1-5H3
InChIKey
OGABIDLNGVAJFL-UHFFFAOYSA-N
Compound name
1-(6-methylheptan-2-yl)-4-(4-methylpentyl)cyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

280.313 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.32028 179.8
[M+Na]+ 303.30222 179.6
[M-H]- 279.30572 180.7
[M+NH4]+ 298.34682 195.7
[M+K]+ 319.27616 177.1
[M+H-H2O]+ 263.31026 172.9
[M+HCOO]- 325.31120 193.2
[M+CH3COO]- 339.32685 209.4
[M+Na-2H]- 301.28767 174.6
[M]+ 280.31245 177.8
[M]- 280.31355 177.8
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