PubChemLite - Nsc684821 (C22H20ClF3N4O6S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C(C(F)(F)F)(NC1=CC=C(C=C1)S(=O)(=O)NC2=NOC(=C2)C)NC(=O)C3=CC(=CC=C3)Cl

InChI

InChI=1S/C22H20ClF3N4O6S/c1-3-35-20(32)21(22(24,25)26,28-19(31)14-5-4-6-15(23)12-14)27-16-7-9-17(10-8-16)37(33,34)30-18-11-13(2)36-29-18/h4-12,27H,3H2,1-2H3,(H,28,31)(H,29,30)

InChIKey

ZKEMHJQBTVPBJU-UHFFFAOYSA-N

Compound name

ethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]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]+	561.08168	222.0
[M+Na]+	583.06362	227.1
[M-H]-	559.06712	227.9
[M+NH4]+	578.10822	225.3
[M+K]+	599.03756	223.7
[M+H-H2O]+	543.07166	211.5
[M+HCOO]-	605.07260	229.4
[M+CH3COO]-	619.08825	249.0
[M+Na-2H]-	581.04907	225.8
[M]+	560.07385	226.2
[M]-	560.07495	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.08168

222.0

[M+Na]+

583.06362

227.1

[M-H]-

559.06712

227.9

[M+NH4]+

578.10822

225.3

[M+K]+

599.03756

223.7

[M+H-H2O]+

543.07166

211.5

[M+HCOO]-

605.07260

229.4

[M+CH3COO]-

619.08825

249.0

[M+Na-2H]-

581.04907

225.8

[M]+

560.07385

226.2

[M]-

560.07495

226.2

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

Nsc684821

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe