CID 3068928

84006-19-9

Structural Information

Molecular Formula
C16H30O4
SMILES
CCC(C)CC(=O)OC(C)C(C)OC(=O)CC(C)CC
InChI
InChI=1S/C16H30O4/c1-7-11(3)9-15(17)19-13(5)14(6)20-16(18)10-12(4)8-2/h11-14H,7-10H2,1-6H3
InChIKey
GWNMIQRGDYKMPM-UHFFFAOYSA-N
Compound name
3-(3-methylpentanoyloxy)butan-2-yl 3-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.21442 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.221696 174.0
[M+Na]+ 309.203638 176.6
[M-H]- 285.207144 173.1
[M+NH4]+ 304.248243 189.6
[M+K]+ 325.177578 177.5
[M+H-H2O]+ 269.211680 168.2
[M+HCOO]- 331.212621 190.1
[M+CH3COO]- 345.228271 207.2
[M+Na-2H]- 307.189086 168.6
[M]+ 286.21387142 179.6
[M]- 286.21496858 179.6
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.