CID 21908640

3-methyldodec-1-yn-3-ol

Structural Information

Molecular Formula
C13H24O
SMILES
CCCCCCCCCC(C)(C#C)O
InChI
InChI=1S/C13H24O/c1-4-6-7-8-9-10-11-12-13(3,14)5-2/h2,14H,4,6-12H2,1,3H3
InChIKey
INASARODRJUTTN-UHFFFAOYSA-N
Compound name
3-methyldodec-1-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

769
Patents

196.18271 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.189986 149.1
[M+Na]+ 219.171928 156.3
[M-H]- 195.175434 147.1
[M+NH4]+ 214.216533 166.3
[M+K]+ 235.145868 153.3
[M+H-H2O]+ 179.179970 138.7
[M+HCOO]- 241.180911 163.0
[M+CH3COO]- 255.196561 194.0
[M+Na-2H]- 217.157376 152.3
[M]+ 196.18216142 146.2
[M]- 196.18325858 146.2
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