CID 43553

3-ethyl-2-methyl-1,3-hexadien

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

55
Patents

124.1252 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.132476 129.5
[M+Na]+ 147.114418 135.8
[M-H]- 123.117924 129.7
[M+NH4]+ 142.159023 152.1
[M+K]+ 163.088358 134.7
[M+H-H2O]+ 107.122460 125.3
[M+HCOO]- 169.123401 150.8
[M+CH3COO]- 183.139051 175.6
[M+Na-2H]- 145.099866 132.8
[M]+ 124.12465142 129.2
[M]- 124.12574858 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