CID 304832

1,3-dioxaindane-4-carboxylic acid

Structural Information

Molecular Formula

C₈H₆O₄

SMILES

C1OC2=CC=CC(=C2O1)C(=O)O

InChI

InChI=1S/C8H6O4/c9-8(10)5-2-1-3-6-7(5)12-4-11-6/h1-3H,4H2,(H,9,10)

InChIKey

DBUAYOWCIUQXQW-UHFFFAOYSA-N

Compound name

1,3-benzodioxole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 576
Patents: 166.02661 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]+	167.033886	128.5
[M+Na]+	189.015828	137.2
[M-H]-	165.019334	133.4
[M+NH4]+	184.060433	148.5
[M+K]+	204.989768	138.0
[M+H-H2O]+	149.023870	124.1
[M+HCOO]-	211.024811	149.3
[M+CH3COO]-	225.040461	173.0
[M+Na-2H]-	187.001276	136.6
[M]+	166.02606142	130.4
[M]-	166.02715858	130.4

Literature stripe

literature stripe

Patent stripe

patents stripe