CID 13063372

Ethyl 3-oxohept-6-ynoate

Structural Information

Molecular Formula
C9H12O3
SMILES
CCOC(=O)CC(=O)CCC#C
InChI
InChI=1S/C9H12O3/c1-3-5-6-8(10)7-9(11)12-4-2/h1H,4-7H2,2H3
InChIKey
UWUFEVKZEMUCTG-UHFFFAOYSA-N
Compound name
ethyl 3-oxohept-6-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

168.07864 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.08592 134.6
[M+Na]+ 191.06786 143.3
[M-H]- 167.07136 134.2
[M+NH4]+ 186.11246 152.9
[M+K]+ 207.04180 142.1
[M+H-H2O]+ 151.07590 123.8
[M+HCOO]- 213.07684 151.3
[M+CH3COO]- 227.09249 188.0
[M+Na-2H]- 189.05331 137.4
[M]+ 168.07809 132.5
[M]- 168.07919 132.5
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