CID 119794

Ethyl isopentyl succinate

Structural Information

Molecular Formula

C₁₁H₂₀O₄

SMILES

CCOC(=O)CCC(=O)OCCC(C)C

InChI

InChI=1S/C11H20O4/c1-4-14-10(12)5-6-11(13)15-8-7-9(2)3/h9H,4-8H2,1-3H3

InChIKey

GCXHTVAWZRIFAV-UHFFFAOYSA-N

Compound name

1-O-ethyl 4-O-(3-methylbutyl) butanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 216.13615 Da
Monoisotopic Mass: 2.5
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]+	217.14343	151.6
[M+Na]+	239.12537	156.8
[M-H]-	215.12887	151.3
[M+NH4]+	234.16997	170.2
[M+K]+	255.09931	157.4
[M+H-H2O]+	199.13341	146.1
[M+HCOO]-	261.13435	172.2
[M+CH3COO]-	275.15000	189.6
[M+Na-2H]-	237.11082	152.4
[M]+	216.13560	157.2
[M]-	216.13670	157.2

Literature stripe

literature stripe

Patent stripe

patents stripe