CID 2756679

193151-97-2

Structural Information

Molecular Formula

C₁₄H₁₀O₄

SMILES

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

InChI

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

InChIKey

QZKDXSOKZHLFHE-UHFFFAOYSA-N

Compound name

4-(1,3-benzodioxol-5-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 66
Patents: 242.0579 Da
Monoisotopic Mass: 3.1
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]+	243.06518	149.8
[M+Na]+	265.04712	158.2
[M-H]-	241.05062	158.0
[M+NH4]+	260.09172	166.6
[M+K]+	281.02106	157.3
[M+H-H2O]+	225.05516	143.9
[M+HCOO]-	287.05610	170.1
[M+CH3COO]-	301.07175	163.2
[M+Na-2H]-	263.03257	156.0
[M]+	242.05735	151.7
[M]-	242.05845	151.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe