CID 117054

Diisobutyl glutarate

Structural Information

Molecular Formula

C₁₃H₂₄O₄

SMILES

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

InChI

InChI=1S/C13H24O4/c1-10(2)8-16-12(14)6-5-7-13(15)17-9-11(3)4/h10-11H,5-9H2,1-4H3

InChIKey

UFWRCRCDRAUAAO-UHFFFAOYSA-N

Compound name

bis(2-methylpropyl) pentanedioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 1348
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]+	245.17475	160.9
[M+Na]+	267.15669	165.0
[M-H]-	243.16019	160.3
[M+NH4]+	262.20129	178.3
[M+K]+	283.13063	165.6
[M+H-H2O]+	227.16473	155.2
[M+HCOO]-	289.16567	179.9
[M+CH3COO]-	303.18132	196.4
[M+Na-2H]-	265.14214	159.4
[M]+	244.16692	166.6
[M]-	244.16802	166.6

Literature stripe

literature stripe

Patent stripe

patents stripe