CID 61018

3,5-dimethyl-1-hexyn-3-ol

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

40932
Patents

126.10446 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.11174 130.0
[M+Na]+ 149.09368 138.7
[M-H]- 125.09718 128.8
[M+NH4]+ 144.13828 149.6
[M+K]+ 165.06762 137.4
[M+H-H2O]+ 109.10172 120.5
[M+HCOO]- 171.10266 144.4
[M+CH3COO]- 185.11831 181.2
[M+Na-2H]- 147.07913 134.4
[M]+ 126.10391 124.7
[M]- 126.10501 124.7
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