CID 54751861

2,2-dimethylhex-5-yn-1-ol

Structural Information

Molecular Formula
C8H14O
SMILES
CC(C)(CCC#C)CO
InChI
InChI=1S/C8H14O/c1-4-5-6-8(2,3)7-9/h1,9H,5-7H2,2-3H3
InChIKey
NMQCLXAJYKWXMD-UHFFFAOYSA-N
Compound name
2,2-dimethylhex-5-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

126.10446 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.111736 129.3
[M+Na]+ 149.093678 138.3
[M-H]- 125.097184 128.1
[M+NH4]+ 144.138283 148.9
[M+K]+ 165.067618 136.5
[M+H-H2O]+ 109.101720 119.8
[M+HCOO]- 171.102661 144.6
[M+CH3COO]- 185.118311 180.4
[M+Na-2H]- 147.079126 134.8
[M]+ 126.10391142 124.6
[M]- 126.10500858 124.6
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