CID 10011985

6,6-dimethylhept-4-yn-1-ol

Structural Information

Molecular Formula
C9H16O
SMILES
CC(C)(C)C#CCCCO
InChI
InChI=1S/C9H16O/c1-9(2,3)7-5-4-6-8-10/h10H,4,6,8H2,1-3H3
InChIKey
MKURQLWIJOIVRI-UHFFFAOYSA-N
Compound name
6,6-dimethylhept-4-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

140.12012 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.127396 133.9
[M+Na]+ 163.109338 142.7
[M-H]- 139.112844 132.6
[M+NH4]+ 158.153943 153.2
[M+K]+ 179.083278 140.7
[M+H-H2O]+ 123.117380 124.3
[M+HCOO]- 185.118321 149.0
[M+CH3COO]- 199.133971 181.9
[M+Na-2H]- 161.094786 139.0
[M]+ 140.11957142 129.5
[M]- 140.12066858 129.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe