CID 16777112

926255-02-9

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₃

SMILES

C1OC2=C(O1)C=C(C=C2)C(=O)NC3=CC=CC(=C3)N

InChI

InChI=1S/C14H12N2O3/c15-10-2-1-3-11(7-10)16-14(17)9-4-5-12-13(6-9)19-8-18-12/h1-7H,8,15H2,(H,16,17)

InChIKey

XJPHMHYWXDGFFO-UHFFFAOYSA-N

Compound name

N-(3-aminophenyl)-1,3-benzodioxole-5-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 256.08478 Da
Monoisotopic Mass: 1.9
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]+	257.092056	155.7
[M+Na]+	279.073998	162.9
[M-H]-	255.077504	164.6
[M+NH4]+	274.118603	171.7
[M+K]+	295.047938	161.7
[M+H-H2O]+	239.082040	148.7
[M+HCOO]-	301.082981	178.6
[M+CH3COO]-	315.098631	168.4
[M+Na-2H]-	277.059446	162.1
[M]+	256.08423142	155.6
[M]-	256.08532858	155.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe