CID 608711

2,4-pentadienal, 5-(1,3-benzodioxol-5-yl)-, (e,e)-

Structural Information

Molecular Formula

C₁₂H₁₀O₃

SMILES

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

InChI

InChI=1S/C12H10O3/c13-7-3-1-2-4-10-5-6-11-12(8-10)15-9-14-11/h1-8H,9H2

InChIKey

JGTLDSRAUATRLK-UHFFFAOYSA-N

Compound name

5-(1,3-benzodioxol-5-yl)penta-2,4-dienal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 202.06299 Da
Monoisotopic Mass: 2.6
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]+	203.070266	141.7
[M+Na]+	225.052208	150.3
[M-H]-	201.055714	147.4
[M+NH4]+	220.096813	161.2
[M+K]+	241.026148	148.9
[M+H-H2O]+	185.060250	136.6
[M+HCOO]-	247.061191	164.0
[M+CH3COO]-	261.076841	181.7
[M+Na-2H]-	223.037656	149.2
[M]+	202.06244142	144.5
[M]-	202.06353858	144.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe