CID 193489

Spiropentaneacetic acid

Structural Information

Molecular Formula

C₇H₁₀O₂

SMILES

C1CC12CC2CC(=O)O

InChI

InChI=1S/C7H10O2/c8-6(9)3-5-4-7(5)1-2-7/h5H,1-4H2,(H,8,9)

InChIKey

QCHONAIUFANQKE-UHFFFAOYSA-N

Compound name

2-spiro[2.2]pentan-2-ylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 12
References: 4
Patents: 126.06808 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]+	127.07536	114.5
[M+Na]+	149.05730	126.2
[M+NH4]+	144.10190	124.2
[M+K]+	165.03124	124.3
[M-H]-	125.06080	127.7
[M+Na-2H]-	147.04275	125.8
[M]+	126.06753	121.9
[M]-	126.06863	121.9

Literature stripe

literature stripe

Patent stripe

patents stripe