CID 83816370

1439896-77-1

Structural Information

Molecular Formula

C₉H₁₆O₃

SMILES

CCC1(CCOCC1)CC(=O)O

InChI

InChI=1S/C9H16O3/c1-2-9(7-8(10)11)3-5-12-6-4-9/h2-7H2,1H3,(H,10,11)

InChIKey

RLCBBLMWDAUQQL-UHFFFAOYSA-N

Compound name

2-(4-ethyloxan-4-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 172.10994 Da
Monoisotopic Mass: 1.3
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]+	173.11722	138.7
[M+Na]+	195.09916	148.2
[M+NH4]+	190.14376	147.6
[M+K]+	211.07310	141.9
[M-H]-	171.10266	140.4
[M+Na-2H]-	193.08461	143.4
[M]+	172.10939	140.4
[M]-	172.11049	140.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.