CID 10558623

4,4-dimethylhex-5-ynal

Structural Information

Molecular Formula
C8H12O
SMILES
CC(C)(CCC=O)C#C
InChI
InChI=1S/C8H12O/c1-4-8(2,3)6-5-7-9/h1,7H,5-6H2,2-3H3
InChIKey
PPPCDLWSEAOPAD-UHFFFAOYSA-N
Compound name
4,4-dimethylhex-5-ynal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

124.08881 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.096086 127.1
[M+Na]+ 147.078028 136.7
[M-H]- 123.081534 127.2
[M+NH4]+ 142.122633 147.4
[M+K]+ 163.051968 135.2
[M+H-H2O]+ 107.086070 117.4
[M+HCOO]- 169.087011 143.9
[M+CH3COO]- 183.102661 182.0
[M+Na-2H]- 145.063476 133.2
[M]+ 124.08826142 123.5
[M]- 124.08935858 123.5
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

No patent data available for this compound.