CID 220138

5333-63-1

Structural Information

Molecular Formula

C₁₃H₂₄O₄

SMILES

CCCC(=O)OCC(C)(C)COC(=O)CCC

InChI

InChI=1S/C13H24O4/c1-5-7-11(14)16-9-13(3,4)10-17-12(15)8-6-2/h5-10H2,1-4H3

InChIKey

XLEBGGMRMNRYRT-UHFFFAOYSA-N

Compound name

(3-butanoyloxy-2,2-dimethylpropyl) butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 244.16747 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	245.174746	159.8
[M+Na]+	267.156688	164.9
[M-H]-	243.160194	159.4
[M+NH4]+	262.201293	177.5
[M+K]+	283.130628	164.9
[M+H-H2O]+	227.164730	154.7
[M+HCOO]-	289.165671	179.3
[M+CH3COO]-	303.181321	195.0
[M+Na-2H]-	265.142136	161.8
[M]+	244.16692142	166.4
[M]-	244.16801858	166.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe