CID 5365804

4-methyl-1,5-heptadiene

Structural Information

Molecular Formula
C8H14
SMILES
C/C=C/C(C)CC=C
InChI
InChI=1S/C8H14/c1-4-6-8(3)7-5-2/h4-5,7-8H,1,6H2,2-3H3/b7-5+
InChIKey
ITKKJSFRRSLPHX-FNORWQNLSA-N
Compound name
(5E)-4-methylhepta-1,5-diene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

110.10955 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.116826 124.7
[M+Na]+ 133.098768 131.7
[M-H]- 109.102274 125.0
[M+NH4]+ 128.143373 147.9
[M+K]+ 149.072708 130.4
[M+H-H2O]+ 93.106810 120.7
[M+HCOO]- 155.107751 147.4
[M+CH3COO]- 169.123401 171.7
[M+Na-2H]- 131.084216 129.8
[M]+ 110.10900142 124.7
[M]- 110.11009858 124.7
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