CID 7010451

4-ethynyl-2,6-dimethyl-4-heptanol

Structural Information

Molecular Formula
C11H20O
SMILES
CC(C)CC(CC(C)C)(C#C)O
InChI
InChI=1S/C11H20O/c1-6-11(12,7-9(2)3)8-10(4)5/h1,9-10,12H,7-8H2,2-5H3
InChIKey
CSNWKQHTZXPWJS-UHFFFAOYSA-N
Compound name
4-ethynyl-2,6-dimethylheptan-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

210
Patents

168.15141 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.15869 138.8
[M+Na]+ 191.14063 147.7
[M+NH4]+ 186.18523 142.5
[M+K]+ 207.11457 140.6
[M-H]- 167.14413 129.6
[M+Na-2H]- 189.12608 138.6
[M]+ 168.15086 136.5
[M]- 168.15196 136.5
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