PubChemLite - 854358-28-4 (C20H17Cl2N3O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(S1)C(=O)NCC(=O)NC2=C(C=CC(=C2)S(=O)(=O)NC3=CC=C(C=C3)Cl)Cl

InChI

InChI=1S/C20H17Cl2N3O4S2/c1-12-2-9-18(30-12)20(27)23-11-19(26)24-17-10-15(7-8-16(17)22)31(28,29)25-14-5-3-13(21)4-6-14/h2-10,25H,11H2,1H3,(H,23,27)(H,24,26)

InChIKey

JFTIBWFVEQKHMS-UHFFFAOYSA-N

Compound name

N-[2-[2-chloro-5-[(4-chlorophenyl)sulfamoyl]anilino]-2-oxoethyl]-5-methylthiophene-2-carboxamide

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]+	498.01103	211.8
[M+Na]+	519.99297	218.6
[M-H]-	495.99647	221.3
[M+NH4]+	515.03757	221.7
[M+K]+	535.96691	210.8
[M+H-H2O]+	480.00101	206.0
[M+HCOO]-	542.00195	217.2
[M+CH3COO]-	556.01760	236.3
[M+Na-2H]-	517.97842	211.5
[M]+	497.00320	218.5
[M]-	497.00430	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.01103

211.8

[M+Na]+

519.99297

218.6

[M-H]-

495.99647

221.3

[M+NH4]+

515.03757

221.7

[M+K]+

535.96691

210.8

[M+H-H2O]+

480.00101

206.0

[M+HCOO]-

542.00195

217.2

[M+CH3COO]-

556.01760

236.3

[M+Na-2H]-

517.97842

211.5

[M]+

497.00320

218.5

[M]-

497.00430

218.5

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

854358-28-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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