CID 53421532

Csfvaolxwvtpmr-uhfffaoysa-n

Structural Information

Molecular Formula
C12H22O2
SMILES
CCC(=CCC(C)C(C)OC(=O)C)C
InChI
InChI=1S/C12H22O2/c1-6-9(2)7-8-10(3)11(4)14-12(5)13/h7,10-11H,6,8H2,1-5H3
InChIKey
CSFVAOLXWVTPMR-UHFFFAOYSA-N
Compound name
3,6-dimethyloct-5-en-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.16199 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.169266 150.2
[M+Na]+ 221.151208 154.9
[M-H]- 197.154714 150.0
[M+NH4]+ 216.195813 169.7
[M+K]+ 237.125148 154.8
[M+H-H2O]+ 181.159250 145.2
[M+HCOO]- 243.160191 169.1
[M+CH3COO]- 257.175841 189.5
[M+Na-2H]- 219.136656 149.2
[M]+ 198.16144142 152.6
[M]- 198.16253858 152.6
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

No patent data available for this compound.