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]+ 127.11174 127.1
[M+Na]+ 149.09368 137.1
[M+NH4]+ 144.13828 131.4
[M+K]+ 165.06762 129.1
[M-H]- 125.09718 118.3
[M+Na-2H]- 147.07913 128.2
[M]+ 126.10391 125.1
[M]- 126.10501 125.1
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