CID 119866

29171-21-9

Structural Information

Molecular Formula
C12H18O2
SMILES
CC(=CCCC(C)(C#C)OC(=O)C)C
InChI
InChI=1S/C12H18O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h1,8H,7,9H2,2-5H3
InChIKey
JNVHVDDAOGRVDT-UHFFFAOYSA-N
Compound name
3,7-dimethyloct-6-en-1-yn-3-yl acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

63
Patents

194.13068 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.13796 147.0
[M+Na]+ 217.11990 155.1
[M-H]- 193.12340 146.6
[M+NH4]+ 212.16450 164.7
[M+K]+ 233.09384 153.3
[M+H-H2O]+ 177.12794 136.7
[M+HCOO]- 239.12888 161.3
[M+CH3COO]- 253.14453 194.0
[M+Na-2H]- 215.10535 148.9
[M]+ 194.13013 144.1
[M]- 194.13123 144.1
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