CID 25164042

7-hydroxy-6-methylhepta-3,5-dienal

Structural Information

Molecular Formula
C8H12O2
SMILES
C/C(=C\C=C\CC=O)/CO
InChI
InChI=1S/C8H12O2/c1-8(7-10)5-3-2-4-6-9/h2-3,5-6,10H,4,7H2,1H3/b3-2+,8-5+
InChIKey
ARBHCEGTLUXZRX-YNRRLODASA-N
Compound name
(3E,5E)-7-hydroxy-6-methylhepta-3,5-dienal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

140.08372 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 130.9
[M+Na]+ 163.072938 137.7
[M-H]- 139.076444 129.6
[M+NH4]+ 158.117543 152.0
[M+K]+ 179.046878 135.6
[M+H-H2O]+ 123.080980 126.6
[M+HCOO]- 185.081921 152.7
[M+CH3COO]- 199.097571 171.2
[M+Na-2H]- 161.058386 135.2
[M]+ 140.08317142 131.0
[M]- 140.08426858 131.0
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