CID 208724

2-heptyn-4-one, 1-methoxy-

Structural Information

Molecular Formula
C8H12O2
SMILES
CCCC(=O)C#CCOC
InChI
InChI=1S/C8H12O2/c1-3-5-8(9)6-4-7-10-2/h3,5,7H2,1-2H3
InChIKey
MFQMLMJXJHZCCH-UHFFFAOYSA-N
Compound name
1-methoxyhept-2-yn-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

140.08372 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 128.0
[M+Na]+ 163.072938 137.2
[M-H]- 139.076444 127.8
[M+NH4]+ 158.117543 147.6
[M+K]+ 179.046878 136.0
[M+H-H2O]+ 123.080980 117.6
[M+HCOO]- 185.081921 145.6
[M+CH3COO]- 199.097571 183.0
[M+Na-2H]- 161.058386 132.6
[M]+ 140.08317142 125.5
[M]- 140.08426858 125.5
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.