CID 107873

(1r,2s)-1-heptyl-2-octylcyclopentane

Structural Information

Molecular Formula
C20H40
SMILES
CCCCCCCC[C@H]1CCC[C@H]1CCCCCCC
InChI
InChI=1S/C20H40/c1-3-5-7-9-11-13-16-20-18-14-17-19(20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20+/m1/s1
InChIKey
UKVVPDHLUHAJNZ-UXHICEINSA-N
Compound name
(1R,2S)-1-heptyl-2-octylcyclopentane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

36
Patents

280.313 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.32028 180.6
[M+Na]+ 303.30222 182.1
[M-H]- 279.30572 181.5
[M+NH4]+ 298.34682 198.5
[M+K]+ 319.27616 178.0
[M+H-H2O]+ 263.31026 173.5
[M+HCOO]- 325.31120 199.1
[M+CH3COO]- 339.32685 206.7
[M+Na-2H]- 301.28767 177.7
[M]+ 280.31245 182.6
[M]- 280.31355 182.6
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