CID 103847154

Hept-1-en-6-yn-3-one

Structural Information

Molecular Formula
C7H8O
SMILES
C=CC(=O)CCC#C
InChI
InChI=1S/C7H8O/c1-3-5-6-7(8)4-2/h1,4H,2,5-6H2
InChIKey
DTDNXVUTYUVZME-UHFFFAOYSA-N
Compound name
hept-1-en-6-yn-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

108.05752 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.06480 120.7
[M+Na]+ 131.04674 130.4
[M-H]- 107.05024 120.7
[M+NH4]+ 126.09134 141.3
[M+K]+ 147.02068 128.4
[M+H-H2O]+ 91.054780 110.6
[M+HCOO]- 153.05572 138.4
[M+CH3COO]- 167.07137 179.0
[M+Na-2H]- 129.03219 125.7
[M]+ 108.05697 116.0
[M]- 108.05807 116.0
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

patents stripe