CID 801538

409353-81-7

Structural Information

Molecular Formula

C₁₄H₁₃NO₃

SMILES

CC1=CC(=C(N1C2=CC3=C(C=C2)OCO3)C)C=O

InChI

InChI=1S/C14H13NO3/c1-9-5-11(7-16)10(2)15(9)12-3-4-13-14(6-12)18-8-17-13/h3-7H,8H2,1-2H3

InChIKey

QPFVKFZJNJFLCL-UHFFFAOYSA-N

Compound name

1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrole-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 243.08954 Da
Monoisotopic Mass: 2.4
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]+	244.096816	152.3
[M+Na]+	266.078758	163.2
[M-H]-	242.082264	161.1
[M+NH4]+	261.123363	171.0
[M+K]+	282.052698	162.0
[M+H-H2O]+	226.086800	146.9
[M+HCOO]-	288.087741	174.3
[M+CH3COO]-	302.103391	166.7
[M+Na-2H]-	264.064206	155.6
[M]+	243.08899142	157.3
[M]-	243.09008858	157.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.