CID 162345304

Ns00133501

Structural Information

Molecular Formula

C₁₄H₁₈Cl₂IN₃O₆

SMILES

C(C(CO)NC(=O)C1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)Cl)N)Cl)O

InChI

InChI=1S/C14H18Cl2IN3O6/c15-9-7(13(25)19-5(1-21)2-22)11(17)8(10(16)12(9)18)14(26)20-6(3-23)4-24/h5-6,21-24H,1-4,18H2,(H,19,25)(H,20,26)

InChIKey

MBGQEHVBNUFYRQ-UHFFFAOYSA-N

Compound name

5-amino-4,6-dichloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2-iodobenzene-1,3-dicarboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 520.96173 Da
Monoisotopic Mass: -0.9
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]+	521.969006	207.8
[M+Na]+	543.950948	205.9
[M-H]-	519.954454	199.8
[M+NH4]+	538.995553	212.1
[M+K]+	559.924888	207.4
[M+H-H2O]+	503.958990	200.0
[M+HCOO]-	565.959931	211.1
[M+CH3COO]-	579.975581	229.3
[M+Na-2H]-	541.936396	190.1
[M]+	520.96118142	206.2
[M]-	520.96227858	206.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.