CID 5365055

3,5,5-trimethyl-2-hexene

Structural Information

Molecular Formula
C9H18
SMILES
C/C=C(\C)/CC(C)(C)C
InChI
InChI=1S/C9H18/c1-6-8(2)7-9(3,4)5/h6H,7H2,1-5H3/b8-6+
InChIKey
MXAFMRHRWMAVRM-SOFGYWHQSA-N
Compound name
(E)-3,5,5-trimethylhex-2-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

126.140854 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.14813 130.2
[M+Na]+ 149.13007 137.1
[M-H]- 125.13358 130.7
[M+NH4]+ 144.17468 153.1
[M+K]+ 165.10401 136.5
[M+H-H2O]+ 109.13811 126.7
[M+HCOO]- 171.13906 150.9
[M+CH3COO]- 185.15470 175.3
[M+Na-2H]- 147.11552 135.4
[M]+ 126.14031 130.8
[M]- 126.14140 130.8
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

patents stripe