CID 12346975

26118-43-4

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]+ 111.080442 122.0
[M+Na]+ 133.062384 131.2
[M-H]- 109.065890 122.0
[M+NH4]+ 128.106989 142.5
[M+K]+ 149.036324 130.1
[M+H-H2O]+ 93.070426 111.9
[M+HCOO]- 155.071367 138.7
[M+CH3COO]- 169.087017 180.6
[M+Na-2H]- 131.047832 125.9
[M]+ 110.07261742 117.3
[M]- 110.07371458 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.