CID 14395886

121925-12-0

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

CC1(OCC2=C(O1)C=C(C=C2)C(=O)O)C

InChI

InChI=1S/C11H12O4/c1-11(2)14-6-8-4-3-7(10(12)13)5-9(8)15-11/h3-5H,6H2,1-2H3,(H,12,13)

InChIKey

QKOPVPVUFXTRHT-UHFFFAOYSA-N

Compound name

2,2-dimethyl-4H-1,3-benzodioxine-7-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 208.07356 Da
Monoisotopic Mass: 1.6
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]+	209.08084	141.7
[M+Na]+	231.06278	150.2
[M-H]-	207.06628	146.7
[M+NH4]+	226.10738	160.5
[M+K]+	247.03672	150.8
[M+H-H2O]+	191.07082	136.6
[M+HCOO]-	253.07176	159.3
[M+CH3COO]-	267.08741	183.4
[M+Na-2H]-	229.04823	150.2
[M]+	208.07301	143.4
[M]-	208.07411	143.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe