PubChemLite - 4-methoxy-n-(2,2,2-trichloro-1-{[(4-sulfamoylphenyl)carbamothioyl]amino}ethyl)benzamide (C17H17Cl3N4O4S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)N

InChI

InChI=1S/C17H17Cl3N4O4S2/c1-28-12-6-2-10(3-7-12)14(25)23-15(17(18,19)20)24-16(29)22-11-4-8-13(9-5-11)30(21,26)27/h2-9,15H,1H3,(H,23,25)(H2,21,26,27)(H2,22,24,29)

InChIKey

LYOQSTRXZXQVFD-UHFFFAOYSA-N

Compound name

4-methoxy-N-[2,2,2-trichloro-1-[(4-sulfamoylphenyl)carbamothioylamino]ethyl]benzamide

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]+	510.98296	203.6
[M+Na]+	532.96490	207.1
[M-H]-	508.96840	207.9
[M+NH4]+	528.00950	210.6
[M+K]+	548.93884	200.5
[M+H-H2O]+	492.97294	199.2
[M+HCOO]-	554.97388	201.1
[M+CH3COO]-	568.98953	237.9
[M+Na-2H]-	530.95035	205.4
[M]+	509.97513	207.1
[M]-	509.97623	207.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.98296

203.6

[M+Na]+

532.96490

207.1

[M-H]-

508.96840

207.9

[M+NH4]+

528.00950

210.6

[M+K]+

548.93884

200.5

[M+H-H2O]+

492.97294

199.2

[M+HCOO]-

554.97388

201.1

[M+CH3COO]-

568.98953

237.9

[M+Na-2H]-

530.95035

205.4

[M]+

509.97513

207.1

[M]-

509.97623

207.1

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

4-methoxy-n-(2,2,2-trichloro-1-{[(4-sulfamoylphenyl)carbamothioyl]amino}ethyl)benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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