CID 13308864

22901-11-7

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

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

InChI

InChI=1S/C11H12O3/c12-11(13)7-10-9-4-2-1-3-8(9)5-6-14-10/h1-4,10H,5-7H2,(H,12,13)

InChIKey

CTZWEXAQFFYMQD-UHFFFAOYSA-N

Compound name

2-(3,4-dihydro-1H-isochromen-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 192.07864 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]+	193.08592	139.5
[M+Na]+	215.06786	151.8
[M+NH4]+	210.11246	148.1
[M+K]+	231.04180	146.1
[M-H]-	191.07136	142.6
[M+Na-2H]-	213.05331	144.4
[M]+	192.07809	142.0
[M]-	192.07919	142.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe