CID 89182

3,6-dimethyl-1-heptyn-3-ol

Structural Information

Molecular Formula
C9H16O
SMILES
CC(C)CCC(C)(C#C)O
InChI
InChI=1S/C9H16O/c1-5-9(4,10)7-6-8(2)3/h1,8,10H,6-7H2,2-4H3
InChIKey
COWFALGRNJAHKW-UHFFFAOYSA-N
Compound name
3,6-dimethylhept-1-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

200
Patents

140.12012 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.127396 134.0
[M+Na]+ 163.109338 142.4
[M-H]- 139.112844 132.7
[M+NH4]+ 158.153943 153.1
[M+K]+ 179.083278 140.8
[M+H-H2O]+ 123.117380 124.4
[M+HCOO]- 185.118321 148.1
[M+CH3COO]- 199.133971 183.9
[M+Na-2H]- 161.094786 137.9
[M]+ 140.11957142 129.1
[M]- 140.12066858 129.1
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