CID 6366531

Hepta-4,6-dien-2-one

Structural Information

Molecular Formula
C7H10O
SMILES
CC(=O)C/C=C/C=C
InChI
InChI=1S/C7H10O/c1-3-4-5-6-7(2)8/h3-5H,1,6H2,2H3/b5-4+
InChIKey
RYERNMBUXSIYLX-SNAWJCMRSA-N
Compound name
(4E)-hepta-4,6-dien-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

42
Patents

110.073166 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.080442 121.7
[M+Na]+ 133.062384 129.4
[M-H]- 109.065890 122.2
[M+NH4]+ 128.106989 144.7
[M+K]+ 149.036324 128.1
[M+H-H2O]+ 93.070426 117.7
[M+HCOO]- 155.071367 145.1
[M+CH3COO]- 169.087017 169.6
[M+Na-2H]- 131.047832 127.3
[M]+ 110.07261742 122.1
[M]- 110.07371458 122.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.