CID 9579598

1189062-66-5

Structural Information

Molecular Formula

C₁₃H₁₀N₂O₃S

SMILES

C1OC2=C(O1)C=C(C=C2)C(=O)N/N=C/C3=CC=CS3

InChI

InChI=1S/C13H10N2O3S/c16-13(15-14-7-10-2-1-5-19-10)9-3-4-11-12(6-9)18-8-17-11/h1-7H,8H2,(H,15,16)/b14-7+

InChIKey

YMOJHAPRGAZUPL-VGOFMYFVSA-N

Compound name

N-[(E)-thiophen-2-ylmethylideneamino]-1,3-benzodioxole-5-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 24
References: 2
Patents: 274.0412 Da
Monoisotopic Mass: 2.7
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]+	275.04848	159.9
[M+Na]+	297.03042	170.0
[M+NH4]+	292.07502	168.3
[M+K]+	313.00436	166.2
[M-H]-	273.03392	166.7
[M+Na-2H]-	295.01587	164.8
[M]+	274.04065	163.5
[M]-	274.04175	163.5

Literature stripe

literature stripe

Patent stripe

patents stripe