CID 8438

Piperonal

Structural Information

Molecular Formula

C₈H₆O₃

SMILES

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

InChI

InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2

InChIKey

SATCULPHIDQDRE-UHFFFAOYSA-N

Compound name

1,3-benzodioxole-5-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 114
References: 33873
Patents: 150.0317 Da
Monoisotopic Mass: 1.1
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]+	151.03898	124.3
[M+Na]+	173.02092	133.9
[M-H]-	149.02442	130.5
[M+NH4]+	168.06552	145.9
[M+K]+	188.99486	134.6
[M+H-H2O]+	133.02896	119.8
[M+HCOO]-	195.02990	147.5
[M+CH3COO]-	209.04555	172.5
[M+Na-2H]-	171.00637	134.0
[M]+	150.03115	127.2
[M]-	150.03225	127.2

Literature stripe

literature stripe

Patent stripe

patents stripe