CID 6183612

5-indanacrylic acid

Structural Information

Molecular Formula

C₁₂H₁₂O₂

SMILES

C1CC2=C(C1)C=C(C=C2)/C=C/C(=O)O

InChI

InChI=1S/C12H12O2/c13-12(14)7-5-9-4-6-10-2-1-3-11(10)8-9/h4-8H,1-3H2,(H,13,14)/b7-5+

InChIKey

ZWQQSSDIRQRRNW-FNORWQNLSA-N

Compound name

(E)-3-(2,3-dihydro-1H-inden-5-yl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 66
Patents: 188.08372 Da
Monoisotopic Mass: 2.7
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]+	189.09100	141.0
[M+Na]+	211.07294	148.3
[M-H]-	187.07644	144.0
[M+NH4]+	206.11754	162.8
[M+K]+	227.04688	144.6
[M+H-H2O]+	171.08098	135.9
[M+HCOO]-	233.08192	162.2
[M+CH3COO]-	247.09757	179.1
[M+Na-2H]-	209.05839	145.0
[M]+	188.08317	139.3
[M]-	188.08427	139.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe