CID 793824

92855-90-8

Structural Information

Molecular Formula

C₁₆H₁₃NO₃

SMILES

CC(=O)C1=CC=C(C=C1)N=CC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C16H13NO3/c1-11(18)13-3-5-14(6-4-13)17-9-12-2-7-15-16(8-12)20-10-19-15/h2-9H,10H2,1H3

InChIKey

BMLAWJWUQFVMJJ-UHFFFAOYSA-N

Compound name

1-[4-(1,3-benzodioxol-5-ylmethylideneamino)phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 267.08954 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]+	268.096816	159.8
[M+Na]+	290.078758	167.8
[M-H]-	266.082264	170.2
[M+NH4]+	285.123363	176.6
[M+K]+	306.052698	166.8
[M+H-H2O]+	250.086800	152.7
[M+HCOO]-	312.087741	183.4
[M+CH3COO]-	326.103391	200.6
[M+Na-2H]-	288.064206	165.9
[M]+	267.08899142	163.0
[M]-	267.09008858	163.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.