CID 169203

1,3-benzodioxole-5-propanal

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

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

InChI

InChI=1S/C10H10O3/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h3-6H,1-2,7H2

InChIKey

IDCKZBGINKOTOL-UHFFFAOYSA-N

Compound name

3-(1,3-benzodioxol-5-yl)propanal

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 173
Patents: 178.06299 Da
Monoisotopic Mass: 1.6
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]+	179.070266	134.1
[M+Na]+	201.052208	142.8
[M-H]-	177.055714	139.9
[M+NH4]+	196.096813	154.5
[M+K]+	217.026148	143.0
[M+H-H2O]+	161.060250	129.2
[M+HCOO]-	223.061191	156.6
[M+CH3COO]-	237.076841	178.6
[M+Na-2H]-	199.037656	142.6
[M]+	178.06244142	137.7
[M]-	178.06353858	137.7

Literature stripe

literature stripe

Patent stripe

patents stripe