PubChemLite - 2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-1-hydroxy-4,6-diiodocyclohexa-2,4-diene-1-carboxylic acid (C23H16Cl2I2N2O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1NC(=O)C2=CC(=CC(C2(C(=O)O)O)I)I)Cl)C(C#N)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C23H16Cl2I2N2O4/c1-11-6-15(16(10-28)12-2-4-13(24)5-3-12)18(25)9-19(11)29-21(30)17-7-14(26)8-20(27)23(17,33)22(31)32/h2-9,16,20,33H,1H3,(H,29,30)(H,31,32)

InChIKey

CBVZKAGLPGRMNW-UHFFFAOYSA-N

Compound name

2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-1-hydroxy-4,6-diiodocyclohexa-2,4-diene-1-carboxylic acid

Related CIDs

2D Structure

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]+	708.86495	227.8
[M+Na]+	730.84689	224.7
[M-H]-	706.85039	221.8
[M+NH4]+	725.89149	227.8
[M+K]+	746.82083	227.3
[M+H-H2O]+	690.85493	211.5
[M+HCOO]-	752.85587	225.5
[M+CH3COO]-	766.87152	251.3
[M+Na-2H]-	728.83234	208.8
[M]+	707.85712	221.3
[M]-	707.85822	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

708.86495

227.8

[M+Na]+

730.84689

224.7

[M-H]-

706.85039

221.8

[M+NH4]+

725.89149

227.8

[M+K]+

746.82083

227.3

[M+H-H2O]+

690.85493

211.5

[M+HCOO]-

752.85587

225.5

[M+CH3COO]-

766.87152

251.3

[M+Na-2H]-

728.83234

208.8

[M]+

707.85712

221.3

[M]-

707.85822

221.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-[[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]carbamoyl]-1-hydroxy-4,6-diiodocyclohexa-2,4-diene-1-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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