CID 167726015

2-{6-oxaspiro[2.5]octan-5-yl}acetic acid

Structural Information

Molecular Formula

C₉H₁₄O₃

SMILES

C1CC12CCOC(C2)CC(=O)O

InChI

InChI=1S/C9H14O3/c10-8(11)5-7-6-9(1-2-9)3-4-12-7/h7H,1-6H2,(H,10,11)

InChIKey

SXYBWAYQALAJLV-UHFFFAOYSA-N

Compound name

2-(6-oxaspiro[2.5]octan-7-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 170.0943 Da
Monoisotopic Mass: 1.1
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]+	171.101576	137.0
[M+Na]+	193.083518	144.5
[M-H]-	169.087024	142.7
[M+NH4]+	188.128123	152.7
[M+K]+	209.057458	144.5
[M+H-H2O]+	153.091560	131.9
[M+HCOO]-	215.092501	154.6
[M+CH3COO]-	229.108151	177.9
[M+Na-2H]-	191.068966	143.7
[M]+	170.09375142	137.0
[M]-	170.09484858	137.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.