CID 49781

Isophthalamic acid, 5-acetylamino-n-ethyl-2,4,6-triiodo-, sodium salt

Structural Information

Molecular Formula

C₁₂H₁₁I₃N₂O₄

SMILES

CCNC(=O)C1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I

InChI

InChI=1S/C12H11I3N2O4/c1-3-16-11(19)5-7(13)6(12(20)21)9(15)10(8(5)14)17-4(2)18/h3H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)

InChIKey

MEEIUFXPBUXITI-UHFFFAOYSA-N

Compound name

3-acetamido-5-(ethylcarbamoyl)-2,4,6-triiodobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 627.7853 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]+	628.792576	180.4
[M+Na]+	650.774518	167.7
[M-H]-	626.778024	170.9
[M+NH4]+	645.819123	180.5
[M+K]+	666.748458	181.6
[M+H-H2O]+	610.782560	168.0
[M+HCOO]-	672.783501	184.7
[M+CH3COO]-	686.799151	236.5
[M+Na-2H]-	648.759966	161.9
[M]+	627.78475142	175.1
[M]-	627.78584858	175.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe