CID 3157295

Isochroman-1-carboxylic acid

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

C1COC(C2=CC=CC=C21)C(=O)O

InChI

InChI=1S/C10H10O3/c11-10(12)9-8-4-2-1-3-7(8)5-6-13-9/h1-4,9H,5-6H2,(H,11,12)

InChIKey

ZHCPCHSZBGPHCK-UHFFFAOYSA-N

Compound name

3,4-dihydro-1H-isochromene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 96
Patents: 178.06299 Da
Monoisotopic Mass: 1.4
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]+	179.07027	134.9
[M+Na]+	201.05221	147.4
[M+NH4]+	196.09681	143.7
[M+K]+	217.02615	142.0
[M-H]-	177.05571	138.1
[M+Na-2H]-	199.03766	140.2
[M]+	178.06244	137.5
[M]-	178.06354	137.5

Literature stripe

literature stripe

Patent stripe

patents stripe