CID 14994995

130312-01-5

Structural Information

Molecular Formula

C₇H₁₀O₃

SMILES

C1COCCC1=CC(=O)O

InChI

InChI=1S/C7H10O3/c8-7(9)5-6-1-3-10-4-2-6/h5H,1-4H2,(H,8,9)

InChIKey

SSVVDDQZKYQWJI-UHFFFAOYSA-N

Compound name

2-(oxan-4-ylidene)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 142.06299 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]+	143.07027	129.2
[M+Na]+	165.05221	139.0
[M+NH4]+	160.09681	136.7
[M+K]+	181.02615	134.7
[M-H]-	141.05571	130.6
[M+Na-2H]-	163.03766	132.7
[M]+	142.06244	130.6
[M]-	142.06354	130.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe