CID 522996

3-ethyl-3-methylpent-1-yne

Structural Information

Molecular Formula
C8H14
SMILES
CCC(C)(CC)C#C
InChI
InChI=1S/C8H14/c1-5-8(4,6-2)7-3/h1H,6-7H2,2-4H3
InChIKey
OVNWORSPZLORHV-UHFFFAOYSA-N
Compound name
3-ethyl-3-methylpent-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

302
Patents

110.10955 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.116826 124.8
[M+Na]+ 133.098768 134.2
[M-H]- 109.102274 124.9
[M+NH4]+ 128.143373 145.7
[M+K]+ 149.072708 132.8
[M+H-H2O]+ 93.106810 115.3
[M+HCOO]- 155.107751 141.2
[M+CH3COO]- 169.123401 181.3
[M+Na-2H]- 131.084216 131.0
[M]+ 110.10900142 120.6
[M]- 110.11009858 120.6
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

patents stripe