CID 75537497

13984-54-8

Structural Information

Molecular Formula

C₁₁H₁₈O₅

SMILES

CC(=O)C(CCC(=O)OC)CCC(=O)OC

InChI

InChI=1S/C11H18O5/c1-8(12)9(4-6-10(13)15-2)5-7-11(14)16-3/h9H,4-7H2,1-3H3

InChIKey

CPDBRABXJNAGJW-UHFFFAOYSA-N

Compound name

dimethyl 4-acetylheptanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 230.11542 Da
Monoisotopic Mass: 0.3
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]+	231.12270	152.1
[M+Na]+	253.10464	157.4
[M-H]-	229.10814	151.9
[M+NH4]+	248.14924	170.0
[M+K]+	269.07858	158.4
[M+H-H2O]+	213.11268	146.7
[M+HCOO]-	275.11362	172.3
[M+CH3COO]-	289.12927	191.6
[M+Na-2H]-	251.09009	151.9
[M]+	230.11487	157.9
[M]-	230.11597	157.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe