CID 18913522

1261578-13-5

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

C1C(OCC2=CC=CC=C21)C(=O)O

InChI

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

InChIKey

VXXPDVSKXQEYHP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 39
Patents: 178.06299 Da
Monoisotopic Mass: 1.2
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]+	179.070266	133.9
[M+Na]+	201.052208	140.8
[M-H]-	177.055714	137.6
[M+NH4]+	196.096813	152.9
[M+K]+	217.026148	139.9
[M+H-H2O]+	161.060250	128.4
[M+HCOO]-	223.061191	152.7
[M+CH3COO]-	237.076841	177.1
[M+Na-2H]-	199.037656	141.6
[M]+	178.06244142	132.3
[M]-	178.06353858	132.3

Literature stripe

literature stripe

Patent stripe

patents stripe