PubChemLite - Schembl6815117 (C21H17Cl2N3O5S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)OC3=C(C=C(C=C3)Cl)S(=O)(=O)O)Cl

InChI

InChI=1S/C21H17Cl2N3O5S2/c1-12(27)24-14-3-5-15(6-4-14)25-21(32)26-16-7-9-18(17(23)11-16)31-19-8-2-13(22)10-20(19)33(28,29)30/h2-11H,1H3,(H,24,27)(H2,25,26,32)(H,28,29,30)

InChIKey

UCWRSHSCOOVDFG-UHFFFAOYSA-N

Compound name

2-[4-[(4-acetamidophenyl)carbamothioylamino]-2-chlorophenoxy]-5-chlorobenzenesulfonic 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]+	526.00594	210.8
[M+Na]+	547.98788	216.7
[M-H]-	523.99138	218.4
[M+NH4]+	543.03248	217.0
[M+K]+	563.96182	208.9
[M+H-H2O]+	507.99592	204.4
[M+HCOO]-	569.99686	214.0
[M+CH3COO]-	584.01251	240.5
[M+Na-2H]-	545.97333	212.5
[M]+	524.99811	216.8
[M]-	524.99921	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.00594

210.8

[M+Na]+

547.98788

216.7

[M-H]-

523.99138

218.4

[M+NH4]+

543.03248

217.0

[M+K]+

563.96182

208.9

[M+H-H2O]+

507.99592

204.4

[M+HCOO]-

569.99686

214.0

[M+CH3COO]-

584.01251

240.5

[M+Na-2H]-

545.97333

212.5

[M]+

524.99811

216.8

[M]-

524.99921

216.8

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

Schembl6815117

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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