CID 12365824

2,2-dimethyl-1,3-dioxaindane-4-carboxylic acid

Structural Information

Molecular Formula

C₁₀H₁₀O₄

SMILES

CC1(OC2=CC=CC(=C2O1)C(=O)O)C

InChI

InChI=1S/C10H10O4/c1-10(2)13-7-5-3-4-6(9(11)12)8(7)14-10/h3-5H,1-2H3,(H,11,12)

InChIKey

CXXHFJXTCNZPQW-UHFFFAOYSA-N

Compound name

2,2-dimethyl-1,3-benzodioxole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 194.0579 Da
Monoisotopic Mass: 1.9
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]+	195.065176	136.9
[M+Na]+	217.047118	146.7
[M-H]-	193.050624	142.3
[M+NH4]+	212.091723	158.2
[M+K]+	233.021058	147.2
[M+H-H2O]+	177.055160	133.2
[M+HCOO]-	239.056101	157.0
[M+CH3COO]-	253.071751	179.8
[M+Na-2H]-	215.032566	144.6
[M]+	194.05735142	140.4
[M]-	194.05844858	140.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe