CID 522068

627-73-6

Structural Information

Molecular Formula

C₇H₁₂O₄

SMILES

CCOC(=O)CCC(=O)OC

InChI

InChI=1S/C7H12O4/c1-3-11-7(9)5-4-6(8)10-2/h3-5H2,1-2H3

InChIKey

HXXRQBBSGZDQNP-UHFFFAOYSA-N

Compound name

4-O-ethyl 1-O-methyl butanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 314
Patents: 160.07356 Da
Monoisotopic Mass: 0.8
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]+	161.08084	133.7
[M+Na]+	183.06278	142.6
[M+NH4]+	178.10738	139.8
[M+K]+	199.03672	139.0
[M-H]-	159.06628	131.2
[M+Na-2H]-	181.04823	135.7
[M]+	160.07301	133.8
[M]-	160.07411	133.8

Literature stripe

literature stripe

Patent stripe

patents stripe