CID 7196

Piperonylic acid

Structural Information

Molecular Formula

C₈H₆O₄

SMILES

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

InChI

InChI=1S/C8H6O4/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,9,10)

InChIKey

VDVJGIYXDVPQLP-UHFFFAOYSA-N

Compound name

1,3-benzodioxole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 32
References: 3049
Patents: 166.02661 Da
Monoisotopic Mass: 0.4
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]+	167.03389	128.5
[M+Na]+	189.01583	137.2
[M-H]-	165.01933	133.4
[M+NH4]+	184.06043	148.5
[M+K]+	204.98977	138.0
[M+H-H2O]+	149.02387	124.1
[M+HCOO]-	211.02481	149.3
[M+CH3COO]-	225.04046	173.0
[M+Na-2H]-	187.00128	136.6
[M]+	166.02606	130.4
[M]-	166.02716	130.4

Literature stripe

literature stripe

Patent stripe

patents stripe