PubChemLite - Ec 427-570-7 (C22H23Cl3FN3O6S)

Structural Information

Molecular Formula

SMILES

CCN(CCC(=O)OCCOC(=O)CCl)C1=CC(=C(C=C1)N=NC2=CC(=C(C=C2Cl)S(=O)(=O)F)Cl)C

InChI

InChI=1S/C22H23Cl3FN3O6S/c1-3-29(7-6-21(30)34-8-9-35-22(31)13-23)15-4-5-18(14(2)10-15)27-28-19-11-17(25)20(12-16(19)24)36(26,32)33/h4-5,10-12H,3,6-9,13H2,1-2H3

InChIKey

SRZBKCJVHZJEQN-UHFFFAOYSA-N

Compound name

2-(2-chloroacetyl)oxyethyl 3-[4-[(2,5-dichloro-4-fluorosulfonylphenyl)diazenyl]-N-ethyl-3-methylanilino]propanoate

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]+	582.04298	225.0
[M+Na]+	604.02492	231.5
[M-H]-	580.02842	233.1
[M+NH4]+	599.06952	232.2
[M+K]+	619.99886	227.4
[M+H-H2O]+	564.03296	217.4
[M+HCOO]-	626.03390	231.0
[M+CH3COO]-	640.04955	259.4
[M+Na-2H]-	602.01037	222.9
[M]+	581.03515	239.6
[M]-	581.03625	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.04298

225.0

[M+Na]+

604.02492

231.5

[M-H]-

580.02842

233.1

[M+NH4]+

599.06952

232.2

[M+K]+

619.99886

227.4

[M+H-H2O]+

564.03296

217.4

[M+HCOO]-

626.03390

231.0

[M+CH3COO]-

640.04955

259.4

[M+Na-2H]-

602.01037

222.9

[M]+

581.03515

239.6

[M]-

581.03625

239.6

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

Ec 427-570-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe