CID 208865

Oxiranylmethyl hexanedioate

Structural Information

Molecular Formula

C₉H₁₄O₅

SMILES

C1C(O1)COC(=O)CCCCC(=O)O

InChI

InChI=1S/C9H14O5/c10-8(11)3-1-2-4-9(12)14-6-7-5-13-7/h7H,1-6H2,(H,10,11)

InChIKey

ACVCIJWFRHNPBF-UHFFFAOYSA-N

Compound name

6-(oxiran-2-ylmethoxy)-6-oxohexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 570
Patents: 202.08412 Da
Monoisotopic Mass: 0.0
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]+	203.091396	144.0
[M+Na]+	225.073338	151.7
[M-H]-	201.076844	147.7
[M+NH4]+	220.117943	156.4
[M+K]+	241.047278	151.0
[M+H-H2O]+	185.081380	137.7
[M+HCOO]-	247.082321	164.3
[M+CH3COO]-	261.097971	184.6
[M+Na-2H]-	223.058786	148.3
[M]+	202.08357142	151.0
[M]-	202.08466858	151.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe