CID 10374472

5,5-dimethylhex-3-yn-1-ol

Structural Information

Molecular Formula
C8H14O
SMILES
CC(C)(C)C#CCCO
InChI
InChI=1S/C8H14O/c1-8(2,3)6-4-5-7-9/h9H,5,7H2,1-3H3
InChIKey
UBKDWFWJSKMFQA-UHFFFAOYSA-N
Compound name
5,5-dimethylhex-3-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

126.10446 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.11174 129.9
[M+Na]+ 149.09368 139.0
[M-H]- 125.09718 128.8
[M+NH4]+ 144.13828 149.7
[M+K]+ 165.06762 137.3
[M+H-H2O]+ 109.10172 120.4
[M+HCOO]- 171.10266 145.2
[M+CH3COO]- 185.11831 179.2
[M+Na-2H]- 147.07913 135.4
[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