CID 44549953

7-octyne-2,4-dione

Structural Information

Molecular Formula
C8H10O2
SMILES
CC(=O)CC(=O)CCC#C
InChI
InChI=1S/C8H10O2/c1-3-4-5-8(10)6-7(2)9/h1H,4-6H2,2H3
InChIKey
JPJOLOMJDMZHBY-UHFFFAOYSA-N
Compound name
oct-7-yne-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

138.06808 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.07536 128.0
[M+Na]+ 161.05730 137.1
[M-H]- 137.06080 127.9
[M+NH4]+ 156.10190 147.4
[M+K]+ 177.03124 135.7
[M+H-H2O]+ 121.06534 117.7
[M+HCOO]- 183.06628 144.8
[M+CH3COO]- 197.08193 184.1
[M+Na-2H]- 159.04275 131.4
[M]+ 138.06753 124.4
[M]- 138.06863 124.4
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

No patent data available for this compound.