CID 16206058

94201-00-0

Structural Information

Molecular Formula
C13H24O4
SMILES
CCCC(=O)OC(CC)C(C)COC(=O)CC
InChI
InChI=1S/C13H24O4/c1-5-8-13(15)17-11(6-2)10(4)9-16-12(14)7-3/h10-11H,5-9H2,1-4H3
InChIKey
FWDZBBIKQATTEH-UHFFFAOYSA-N
Compound name
(2-methyl-1-propanoyloxypentan-3-yl) butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.16747 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.174746 160.9
[M+Na]+ 267.156688 165.0
[M-H]- 243.160194 160.3
[M+NH4]+ 262.201293 178.3
[M+K]+ 283.130628 165.6
[M+H-H2O]+ 227.164730 155.2
[M+HCOO]- 289.165671 179.9
[M+CH3COO]- 303.181321 196.4
[M+Na-2H]- 265.142136 159.4
[M]+ 244.16692142 166.6
[M]- 244.16801858 166.6
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.