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: 171
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	138.0
[M+Na]+	149.05730	146.2
[M-H]-	125.06080	143.8
[M+NH4]+	144.10190	149.9
[M+K]+	165.03124	145.7
[M+H-H2O]+	109.06534	134.0
[M+HCOO]-	171.06628	156.4
[M+CH3COO]-	185.08193	183.2
[M+Na-2H]-	147.04275	142.8
[M]+	126.06753	141.7
[M]-	126.06863	141.7

Literature stripe

literature stripe

Patent stripe

patents stripe