CID 162345607

Ns00133504

Structural Information

Molecular Formula

C₁₄H₁₆Cl₂IN₃O₈

SMILES

C(C(CO)NC(=O)C1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)Cl)[N+](=O)[O-])Cl)O

InChI

InChI=1S/C14H16Cl2IN3O8/c15-9-7(13(25)18-5(1-21)2-22)11(17)8(10(16)12(9)20(27)28)14(26)19-6(3-23)4-24/h5-6,21-24H,1-4H2,(H,18,25)(H,19,26)

InChIKey

XDEQAOAAUYDZKO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 550.9359 Da
Monoisotopic Mass: -0.4
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]+	551.943176	210.8
[M+Na]+	573.925118	207.3
[M-H]-	549.928624	202.7
[M+NH4]+	568.969723	236.6
[M+K]+	589.899058	205.9
[M+H-H2O]+	533.933160	207.3
[M+HCOO]-	595.934101	214.6
[M+CH3COO]-	609.949751	224.0
[M+Na-2H]-	571.910566	196.1
[M]+	550.93535142	209.3
[M]-	550.93644858	209.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.