CID 62842

3,7-dimethyloct-6-en-1-yn-3-ol

Structural Information

Molecular Formula
C10H16O
SMILES
CC(=CCCC(C)(C#C)O)C
InChI
InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h1,7,11H,6,8H2,2-4H3
InChIKey
YWTIDNZYLFTNQQ-UHFFFAOYSA-N
Compound name
3,7-dimethyloct-6-en-1-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1
References

401
Patents

152.12012 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.12740 138.1
[M+Na]+ 175.10934 146.4
[M-H]- 151.11284 136.6
[M+NH4]+ 170.15394 156.7
[M+K]+ 191.08328 144.0
[M+H-H2O]+ 135.11738 128.3
[M+HCOO]- 197.11832 152.0
[M+CH3COO]- 211.13397 185.1
[M+Na-2H]- 173.09479 141.4
[M]+ 152.11957 132.7
[M]- 152.12067 132.7
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