CID 68199

Difetarsone

Structural Information

Molecular Formula

C₁₄H₁₈As₂N₂O₆

SMILES

C1=CC(=CC=C1NCCNC2=CC=C(C=C2)[As](=O)(O)O)[As](=O)(O)O

InChI

InChI=1S/C14H18As2N2O6/c19-15(20,21)11-1-5-13(6-2-11)17-9-10-18-14-7-3-12(4-8-14)16(22,23)24/h1-8,17-18H,9-10H2,(H2,19,20,21)(H2,22,23,24)

InChIKey

YQVALJGIKVYRNI-UHFFFAOYSA-N

Compound name

[4-[2-(4-arsonoanilino)ethylamino]phenyl]arsonic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 11
References: 428
Patents: 459.9597 Da
Monoisotopic Mass: None
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]+	460.966976	193.7
[M+Na]+	482.948918	196.9
[M-H]-	458.952424	194.1
[M+NH4]+	477.993523	202.0
[M+K]+	498.922858	192.9
[M+H-H2O]+	442.956960	185.1
[M+HCOO]-	504.957901	210.2
[M+CH3COO]-	518.973551	208.4
[M+Na-2H]-	480.934366	198.6
[M]+	459.95915142	191.4
[M]-	459.96024858	191.4

Literature stripe

literature stripe

Patent stripe

patents stripe