CID 6365761

(2e,6e)-2,6-octadienal

Structural Information

Molecular Formula
C8H12O
SMILES
C/C=C/CC/C=C/C=O
InChI
InChI=1S/C8H12O/c1-2-3-4-5-6-7-8-9/h2-3,6-8H,4-5H2,1H3/b3-2+,7-6+
InChIKey
CBXNRMOWVZUZQA-BLWKUPHCSA-N
Compound name
(2E,6E)-octa-2,6-dienal
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

10
References

385
Patents

124.08881 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.09609 126.2
[M+Na]+ 147.07803 133.8
[M-H]- 123.08153 126.5
[M+NH4]+ 142.12263 148.8
[M+K]+ 163.05197 131.9
[M+H-H2O]+ 107.08607 122.0
[M+HCOO]- 169.08701 150.4
[M+CH3COO]- 183.10266 171.2
[M+Na-2H]- 145.06348 132.6
[M]+ 124.08826 127.6
[M]- 124.08936 127.6
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