CID 831629

Alda-1

Structural Information

Molecular Formula

C₁₅H₁₁Cl₂NO₃

SMILES

C1OC2=C(O1)C=C(C=C2)CNC(=O)C3=C(C=CC=C3Cl)Cl

InChI

InChI=1S/C15H11Cl2NO3/c16-10-2-1-3-11(17)14(10)15(19)18-7-9-4-5-12-13(6-9)21-8-20-12/h1-6H,7-8H2,(H,18,19)

InChIKey

NMKJFZCBCIUYHI-UHFFFAOYSA-N

Compound name

N-(1,3-benzodioxol-5-ylmethyl)-2,6-dichlorobenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 88
References: 222
Patents: 323.0116 Da
Monoisotopic Mass: 4.0
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]+	324.01888	172.7
[M+Na]+	346.00082	182.3
[M-H]-	322.00432	181.2
[M+NH4]+	341.04542	188.2
[M+K]+	361.97476	178.4
[M+H-H2O]+	306.00886	167.3
[M+HCOO]-	368.00980	185.0
[M+CH3COO]-	382.02545	184.7
[M+Na-2H]-	343.98627	176.6
[M]+	323.01105	178.5
[M]-	323.01215	178.5

Literature stripe

literature stripe

Patent stripe

patents stripe