CID 643537

3916-64-1

Structural Information

Molecular Formula
C7H10O
SMILES
C/C=C/C=C/C(=O)C
InChI
InChI=1S/C7H10O/c1-3-4-5-6-7(2)8/h3-6H,1-2H3/b4-3+,6-5+
InChIKey
SWGLACWOVFCDQS-VNKDHWASSA-N
Compound name
(3E,5E)-hepta-3,5-dien-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

312
Patents

110.073166 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.080442 121.9
[M+Na]+ 133.062384 129.6
[M-H]- 109.065890 122.4
[M+NH4]+ 128.106989 145.0
[M+K]+ 149.036324 128.4
[M+H-H2O]+ 93.070426 117.9
[M+HCOO]- 155.071367 145.3
[M+CH3COO]- 169.087017 168.9
[M+Na-2H]- 131.047832 127.5
[M]+ 110.07261742 122.2
[M]- 110.07371458 122.2
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