CID 12096

3-ethylhexane

Structural Information

Molecular Formula
C8H18
SMILES
CCCC(CC)CC
InChI
InChI=1S/C8H18/c1-4-7-8(5-2)6-3/h8H,4-7H2,1-3H3
InChIKey
SFRKSDZMZHIISH-UHFFFAOYSA-N
Compound name
3-ethylhexane
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

11542
Patents

114.140854 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.14813 128.0
[M+Na]+ 137.13007 134.2
[M-H]- 113.13358 128.2
[M+NH4]+ 132.17468 151.1
[M+K]+ 153.10401 134.2
[M+H-H2O]+ 97.138114 123.7
[M+HCOO]- 159.13906 150.2
[M+CH3COO]- 173.15470 174.4
[M+Na-2H]- 135.11552 133.0
[M]+ 114.14031 129.5
[M]- 114.14140 129.5
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