CID 12346975

3-methylhex-5-yn-2-one

Structural Information

Molecular Formula
C7H10O
SMILES
CC(CC#C)C(=O)C
InChI
InChI=1S/C7H10O/c1-4-5-6(2)7(3)8/h1,6H,5H2,2-3H3
InChIKey
NQKLWGLHPGVNAI-UHFFFAOYSA-N
Compound name
3-methylhex-5-yn-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

110.073166 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.08044 122.0
[M+Na]+ 133.06238 131.2
[M-H]- 109.06589 122.0
[M+NH4]+ 128.10699 142.5
[M+K]+ 149.03632 130.1
[M+H-H2O]+ 93.070426 111.9
[M+HCOO]- 155.07137 138.7
[M+CH3COO]- 169.08702 180.6
[M+Na-2H]- 131.04783 125.9
[M]+ 110.07262 117.3
[M]- 110.07371 117.3
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.