CID 11447

2,3-dimethylhexane

Structural Information

Molecular Formula
C8H18
SMILES
CCCC(C)C(C)C
InChI
InChI=1S/C8H18/c1-5-6-8(4)7(2)3/h7-8H,5-6H2,1-4H3
InChIKey
JXPOLSKBTUYKJB-UHFFFAOYSA-N
Compound name
2,3-dimethylhexane
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

2
References

11491
Patents

114.140854 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.14813 128.2
[M+Na]+ 137.13007 134.2
[M-H]- 113.13358 128.4
[M+NH4]+ 132.17468 151.2
[M+K]+ 153.10401 134.5
[M+H-H2O]+ 97.138114 124.0
[M+HCOO]- 159.13906 149.4
[M+CH3COO]- 173.15470 175.2
[M+Na-2H]- 135.11552 131.9
[M]+ 114.14031 129.0
[M]- 114.14140 129.0
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