PubChemLite - Sulcofuron (C19H12Cl4N2O5S)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1NC(=O)NC2=C(C=CC(=C2)Cl)OC3=C(C=C(C=C3)Cl)S(=O)(=O)O)Cl)Cl

InChI

InChI=1S/C19H12Cl4N2O5S/c20-10-1-5-16(30-17-6-2-11(21)8-18(17)31(27,28)29)15(7-10)25-19(26)24-12-3-4-13(22)14(23)9-12/h1-9H,(H2,24,25,26)(H,27,28,29)

InChIKey

MKUMTCOTMQPYTQ-UHFFFAOYSA-N

Compound name

5-chloro-2-[4-chloro-2-[(3,4-dichlorophenyl)carbamoylamino]phenoxy]benzenesulfonic 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]+	520.92938	203.6
[M+Na]+	542.91132	212.2
[M-H]-	518.91482	210.2
[M+NH4]+	537.95592	211.0
[M+K]+	558.88526	206.4
[M+H-H2O]+	502.91936	199.0
[M+HCOO]-	564.92030	202.3
[M+CH3COO]-	578.93595	235.7
[M+Na-2H]-	540.89677	203.5
[M]+	519.92155	210.7
[M]-	519.92265	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.92938

203.6

[M+Na]+

542.91132

212.2

[M-H]-

518.91482

210.2

[M+NH4]+

537.95592

211.0

[M+K]+

558.88526

206.4

[M+H-H2O]+

502.91936

199.0

[M+HCOO]-

564.92030

202.3

[M+CH3COO]-

578.93595

235.7

[M+Na-2H]-

540.89677

203.5

[M]+

519.92155

210.7

[M]-

519.92265

210.7

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

Sulcofuron

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe