CID 18427670

150356-30-2

Structural Information

Molecular Formula

C₁₅H₁₀O₅

SMILES

C1OC2=C(O1)C=C(C=C2)C(=O)C3=CC=CC=C3C(=O)O

InChI

InChI=1S/C15H10O5/c16-14(10-3-1-2-4-11(10)15(17)18)9-5-6-12-13(7-9)20-8-19-12/h1-7H,8H2,(H,17,18)

InChIKey

HTSJABOLWANPAN-UHFFFAOYSA-N

Compound name

2-(1,3-benzodioxole-5-carbonyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 270.05283 Da
Monoisotopic Mass: 2.6
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]+	271.060106	156.7
[M+Na]+	293.042048	164.4
[M-H]-	269.045554	164.8
[M+NH4]+	288.086653	172.0
[M+K]+	309.015988	163.8
[M+H-H2O]+	253.050090	150.6
[M+HCOO]-	315.051031	175.9
[M+CH3COO]-	329.066681	193.8
[M+Na-2H]-	291.027496	161.2
[M]+	270.05228142	159.1
[M]-	270.05337858	159.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe