CID 21224321

2385902-80-5

Structural Information

Molecular Formula

C₇H₁₁ClO₃

SMILES

C1COCCC1(CCl)C(=O)O

InChI

InChI=1S/C7H11ClO3/c8-5-7(6(9)10)1-3-11-4-2-7/h1-5H2,(H,9,10)

InChIKey

DDEBYJAFMDXPCG-UHFFFAOYSA-N

Compound name

4-(chloromethyl)oxane-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 178.03967 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]+	179.046946	133.9
[M+Na]+	201.028888	140.3
[M-H]-	177.032394	136.3
[M+NH4]+	196.073493	154.5
[M+K]+	217.002828	139.2
[M+H-H2O]+	161.036930	130.5
[M+HCOO]-	223.037871	147.8
[M+CH3COO]-	237.053521	173.2
[M+Na-2H]-	199.014336	140.4
[M]+	178.03912142	132.8
[M]-	178.04021858	132.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe