CID 529275

5,5-dimethylhex-1-yne

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

109
Patents

110.10955 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.11683 125.1
[M+Na]+ 133.09877 134.6
[M-H]- 109.10227 125.2
[M+NH4]+ 128.14337 146.1
[M+K]+ 149.07271 133.2
[M+H-H2O]+ 93.106810 115.6
[M+HCOO]- 155.10775 141.6
[M+CH3COO]- 169.12340 180.7
[M+Na-2H]- 131.08422 131.2
[M]+ 110.10900 120.8
[M]- 110.11010 120.8
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

patents stripe