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]+ 125.09609 127.1
[M+Na]+ 147.07803 136.7
[M-H]- 123.08153 127.2
[M+NH4]+ 142.12263 147.4
[M+K]+ 163.05197 135.2
[M+H-H2O]+ 107.08607 117.4
[M+HCOO]- 169.08701 143.9
[M+CH3COO]- 183.10266 182.0
[M+Na-2H]- 145.06348 133.2
[M]+ 124.08826 123.5
[M]- 124.08936 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.