CID 142817

2,4,4-trimethyl-1-hexene

Structural Information

Molecular Formula
C9H18
SMILES
CCC(C)(C)CC(=C)C
InChI
InChI=1S/C9H18/c1-6-9(4,5)7-8(2)3/h2,6-7H2,1,3-5H3
InChIKey
AVKVJWFFVHGHLJ-UHFFFAOYSA-N
Compound name
2,4,4-trimethylhex-1-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

491
Patents

126.140854 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.14813 129.9
[M+Na]+ 149.13007 136.6
[M-H]- 125.13358 130.3
[M+NH4]+ 144.17468 152.6
[M+K]+ 165.10401 135.9
[M+H-H2O]+ 109.13811 126.2
[M+HCOO]- 171.13906 150.5
[M+CH3COO]- 185.15470 176.7
[M+Na-2H]- 147.11552 135.1
[M]+ 126.14031 130.6
[M]- 126.14140 130.6
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