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

11
Patents

140.12012 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.12740 133.9
[M+Na]+ 163.10934 142.7
[M-H]- 139.11284 132.6
[M+NH4]+ 158.15394 153.2
[M+K]+ 179.08328 140.7
[M+H-H2O]+ 123.11738 124.3
[M+HCOO]- 185.11832 149.0
[M+CH3COO]- 199.13397 181.9
[M+Na-2H]- 161.09479 139.0
[M]+ 140.11957 129.5
[M]- 140.12067 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