CID 117273908

1,4-dioxepane-6-carboxylic acid

Structural Information

Molecular Formula

C₆H₁₀O₄

SMILES

C1COCC(CO1)C(=O)O

InChI

InChI=1S/C6H10O4/c7-6(8)5-3-9-1-2-10-4-5/h5H,1-4H2,(H,7,8)

InChIKey

LJYYFLBMUAYHSK-UHFFFAOYSA-N

Compound name

1,4-dioxepane-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 146.0579 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]+	147.06518	128.8
[M+Na]+	169.04712	136.6
[M+NH4]+	164.09172	135.2
[M+K]+	185.02106	135.2
[M-H]-	145.05062	130.8
[M+Na-2H]-	167.03257	131.7
[M]+	146.05735	130.2
[M]-	146.05845	130.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe