CID 18314

3-ethyl-4-methylhexane

Structural Information

Molecular Formula
C9H20
SMILES
CCC(C)C(CC)CC
InChI
InChI=1S/C9H20/c1-5-8(4)9(6-2)7-3/h8-9H,5-7H2,1-4H3
InChIKey
OKCRKWVABWILDR-UHFFFAOYSA-N
Compound name
3-ethyl-4-methylhexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

763
Patents

128.1565 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.16378 132.0
[M+Na]+ 151.14572 142.3
[M+NH4]+ 146.19032 140.7
[M+K]+ 167.11966 136.3
[M-H]- 127.14922 132.3
[M+Na-2H]- 149.13117 135.7
[M]+ 128.15595 133.5
[M]- 128.15705 133.5
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

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