CID 11233

3,3-dimethylhexane

Structural Information

Molecular Formula
C8H18
SMILES
CCCC(C)(C)CC
InChI
InChI=1S/C8H18/c1-5-7-8(3,4)6-2/h5-7H2,1-4H3
InChIKey
KUMXLFIBWFCMOJ-UHFFFAOYSA-N
Compound name
3,3-dimethylhexane
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

4988
Patents

114.140854 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.14813 127.1
[M+Na]+ 137.13007 138.1
[M+NH4]+ 132.17468 136.1
[M+K]+ 153.10401 131.9
[M-H]- 113.13358 127.3
[M+Na-2H]- 135.11552 131.8
[M]+ 114.14031 128.8
[M]- 114.14140 128.8
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

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