CID 6040503

3160-37-0

Structural Information

Molecular Formula

C₁₁H₁₀O₃

SMILES

CC(=O)/C=C/C1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C11H10O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h2-6H,7H2,1H3/b3-2+

InChIKey

XIYPXOFSURQTTJ-NSCUHMNNSA-N

Compound name

(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 2
References: 164
Patents: 190.06299 Da
Monoisotopic Mass: 2.2
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]+	191.07027	138.8
[M+Na]+	213.05221	150.9
[M+NH4]+	208.09681	147.1
[M+K]+	229.02615	147.4
[M-H]-	189.05571	142.7
[M+Na-2H]-	211.03766	142.7
[M]+	190.06244	141.5
[M]-	190.06354	141.5

Literature stripe

literature stripe

Patent stripe

patents stripe