CID 6436921

3,5-hexadien-2-one

Structural Information

Molecular Formula
C6H8O
SMILES
CC(=O)/C=C/C=C
InChI
InChI=1S/C6H8O/c1-3-4-5-6(2)7/h3-5H,1H2,2H3/b5-4+
InChIKey
DACOGBAZMZEGQL-SNAWJCMRSA-N
Compound name
(3E)-hexa-3,5-dien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

92
Patents

96.05752 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 97.064796 117.0
[M+Na]+ 119.04674 125.1
[M-H]- 95.050244 117.7
[M+NH4]+ 114.09134 140.6
[M+K]+ 135.02068 124.1
[M+H-H2O]+ 79.054780 113.2
[M+HCOO]- 141.05572 140.8
[M+CH3COO]- 155.07137 166.6
[M+Na-2H]- 117.03219 123.2
[M]+ 96.056971 117.0
[M]- 96.058069 117.0
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