CID 40588

4-ethyl-1,6-heptadien-4-ol

Structural Information

Molecular Formula
C9H16O
SMILES
CCC(CC=C)(CC=C)O
InChI
InChI=1S/C9H16O/c1-4-7-9(10,6-3)8-5-2/h4-5,10H,1-2,6-8H2,3H3
InChIKey
ZNYOYPXOCNWHCW-UHFFFAOYSA-N
Compound name
4-ethylhepta-1,6-dien-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

140.12012 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.12740 133.0
[M+Na]+ 163.10934 139.7
[M-H]- 139.11284 131.8
[M+NH4]+ 158.15394 154.3
[M+K]+ 179.08328 137.4
[M+H-H2O]+ 123.11738 129.3
[M+HCOO]- 185.11832 153.5
[M+CH3COO]- 199.13397 174.0
[M+Na-2H]- 161.09479 138.8
[M]+ 140.11957 133.1
[M]- 140.12067 133.1
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