CID 92984

3,5,5-trimethyl-1-hexene

Structural Information

Molecular Formula
C9H18
SMILES
CC(CC(C)(C)C)C=C
InChI
InChI=1S/C9H18/c1-6-8(2)7-9(3,4)5/h6,8H,1,7H2,2-5H3
InChIKey
JTXUVHFRSRTSAT-UHFFFAOYSA-N
Compound name
3,5,5-trimethylhex-1-ene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

3992
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 130.1
[M+Na]+ 149.13007 136.8
[M-H]- 125.13358 130.5
[M+NH4]+ 144.17468 152.9
[M+K]+ 165.10401 136.2
[M+H-H2O]+ 109.13811 126.4
[M+HCOO]- 171.13906 150.7
[M+CH3COO]- 185.15470 176.0
[M+Na-2H]- 147.11552 135.2
[M]+ 126.14031 130.7
[M]- 126.14140 130.7
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