CID 81203

1,5-heptadiene, 2,6-dimethyl-

Structural Information

Molecular Formula
C9H16
SMILES
CC(=CCCC(=C)C)C
InChI
InChI=1S/C9H16/c1-8(2)6-5-7-9(3)4/h7H,1,5-6H2,2-4H3
InChIKey
DONSTYDPUORSDN-UHFFFAOYSA-N
Compound name
2,6-dimethylhepta-1,5-diene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

582
Patents

124.1252 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.13248 129.5
[M+Na]+ 147.11442 135.8
[M-H]- 123.11792 129.7
[M+NH4]+ 142.15902 152.1
[M+K]+ 163.08836 134.7
[M+H-H2O]+ 107.12246 125.3
[M+HCOO]- 169.12340 150.8
[M+CH3COO]- 183.13905 175.6
[M+Na-2H]- 145.09987 132.8
[M]+ 124.12465 129.2
[M]- 124.12575 129.2
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