CID 57009973

Propane-1,2-diyl bis(2-methylbutanoate)

Structural Information

Molecular Formula
C13H24O4
SMILES
CCC(C)C(=O)OCC(C)OC(=O)C(C)CC
InChI
InChI=1S/C13H24O4/c1-6-9(3)12(14)16-8-11(5)17-13(15)10(4)7-2/h9-11H,6-8H2,1-5H3
InChIKey
MDBWDQSQRMQYDX-UHFFFAOYSA-N
Compound name
2-(2-methylbutanoyloxy)propyl 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

34
Patents

244.16747 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.17475 160.4
[M+Na]+ 267.15669 164.4
[M-H]- 243.16019 160.0
[M+NH4]+ 262.20129 177.8
[M+K]+ 283.13063 165.5
[M+H-H2O]+ 227.16473 154.9
[M+HCOO]- 289.16567 178.5
[M+CH3COO]- 303.18132 197.4
[M+Na-2H]- 265.14214 157.8
[M]+ 244.16692 165.5
[M]- 244.16802 165.5
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