CID 9543540

Bml-210

Structural Information

Molecular Formula

C₂₀H₂₅N₃O₂

SMILES

C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NC2=CC=CC=C2N

InChI

InChI=1S/C20H25N3O2/c21-17-12-8-9-13-18(17)23-20(25)15-7-2-1-6-14-19(24)22-16-10-4-3-5-11-16/h3-5,8-13H,1-2,6-7,14-15,21H2,(H,22,24)(H,23,25)

InChIKey

RFLHBLWLFUFFDZ-UHFFFAOYSA-N

Compound name

N'-(2-aminophenyl)-N-phenyloctanediamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 17
References: 888
Patents: 339.19467 Da
Monoisotopic Mass: 3.0
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]+	340.201946	183.2
[M+Na]+	362.183888	185.4
[M-H]-	338.187394	188.2
[M+NH4]+	357.228493	194.8
[M+K]+	378.157828	180.9
[M+H-H2O]+	322.191930	173.6
[M+HCOO]-	384.192871	206.7
[M+CH3COO]-	398.208521	218.6
[M+Na-2H]-	360.169336	185.1
[M]+	339.19412142	181.6
[M]-	339.19521858	181.6

Literature stripe

literature stripe

Patent stripe

patents stripe