CID 2756678

24351-56-2

Structural Information

Molecular Formula

C₁₄H₁₀O₄

SMILES

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

InChI

InChI=1S/C14H10O4/c15-14(16)11-3-1-2-9(6-11)10-4-5-12-13(7-10)18-8-17-12/h1-7H,8H2,(H,15,16)

InChIKey

KMYXCUZMLVHANR-UHFFFAOYSA-N

Compound name

3-(1,3-benzodioxol-5-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 1
Patents: 242.0579 Da
Monoisotopic Mass: 2.9
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]+	243.065176	149.8
[M+Na]+	265.047118	158.2
[M-H]-	241.050624	158.0
[M+NH4]+	260.091723	166.6
[M+K]+	281.021058	157.3
[M+H-H2O]+	225.055160	143.9
[M+HCOO]-	287.056101	170.1
[M+CH3COO]-	301.071751	163.2
[M+Na-2H]-	263.032566	156.0
[M]+	242.05735142	151.7
[M]-	242.05844858	151.7

Literature stripe

literature stripe

Patent stripe

patents stripe