CID 41976

3,4,5-trimethyl-1-hexene

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

59
Patents

126.140854 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.14813 131.0
[M+Na]+ 149.13007 136.7
[M-H]- 125.13358 131.2
[M+NH4]+ 144.17468 153.4
[M+K]+ 165.10401 136.6
[M+H-H2O]+ 109.13811 126.8
[M+HCOO]- 171.13906 151.1
[M+CH3COO]- 185.15470 178.1
[M+Na-2H]- 147.11552 133.0
[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