CID 557579

7-methyl-1,6-octadiene

Structural Information

Molecular Formula
C9H16
SMILES
CC(=CCCCC=C)C
InChI
InChI=1S/C9H16/c1-4-5-6-7-8-9(2)3/h4,8H,1,5-7H2,2-3H3
InChIKey
UCKITPBQPGXDHV-UHFFFAOYSA-N
Compound name
7-methylocta-1,6-diene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

10688
Patents

124.1252 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.132476 129.4
[M+Na]+ 147.114418 135.9
[M-H]- 123.117924 129.5
[M+NH4]+ 142.159023 152.0
[M+K]+ 163.088358 134.4
[M+H-H2O]+ 107.122460 125.2
[M+HCOO]- 169.123401 151.7
[M+CH3COO]- 183.139051 174.8
[M+Na-2H]- 145.099866 134.0
[M]+ 124.12465142 129.8
[M]- 124.12574858 129.8
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