CID 20442077

4-methyl-1-heptyn-3-ol

Structural Information

Molecular Formula
C8H14O
SMILES
CCCC(C)C(C#C)O
InChI
InChI=1S/C8H14O/c1-4-6-7(3)8(9)5-2/h2,7-9H,4,6H2,1,3H3
InChIKey
WONUPNLSAKXVSN-UHFFFAOYSA-N
Compound name
4-methylhept-1-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

126.10446 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.111736 128.3
[M+Na]+ 149.093678 136.5
[M-H]- 125.097184 126.9
[M+NH4]+ 144.138283 147.7
[M+K]+ 165.067618 135.0
[M+H-H2O]+ 109.101720 118.3
[M+HCOO]- 171.102661 143.2
[M+CH3COO]- 185.118311 181.7
[M+Na-2H]- 147.079126 131.2
[M]+ 126.10391142 122.9
[M]- 126.10500858 122.9
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