CID 90409878

2-(1,4-dioxepan-6-yl)aceticacid

Structural Information

Molecular Formula

C₇H₁₂O₄

SMILES

C1COCC(CO1)CC(=O)O

InChI

InChI=1S/C7H12O4/c8-7(9)3-6-4-10-1-2-11-5-6/h6H,1-5H2,(H,8,9)

InChIKey

UCIWBVYKYCFWPK-UHFFFAOYSA-N

Compound name

2-(1,4-dioxepan-6-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 160.07356 Da
Monoisotopic Mass: -0.5
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]+	161.08084	133.1
[M+Na]+	183.06278	140.6
[M+NH4]+	178.10738	139.3
[M+K]+	199.03672	139.1
[M-H]-	159.06628	135.1
[M+Na-2H]-	181.04823	135.7
[M]+	160.07301	134.4
[M]-	160.07411	134.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe