PubChemLite - Chembl98448 (C21H17ClF3N3O4S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1NC(=S)NC2=C(C=C(C=C2)NC(=O)C3=CC=CO3)C(F)(F)F)Cl)OC

InChI

InChI=1S/C21H17ClF3N3O4S/c1-30-17-10-18(31-2)15(9-13(17)22)28-20(33)27-14-6-5-11(8-12(14)21(23,24)25)26-19(29)16-4-3-7-32-16/h3-10H,1-2H3,(H,26,29)(H2,27,28,33)

InChIKey

UWEFSTBGDNYWES-UHFFFAOYSA-N

Compound name

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide

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]+	500.06532	213.6
[M+Na]+	522.04726	221.0
[M-H]-	498.05076	220.9
[M+NH4]+	517.09186	221.6
[M+K]+	538.02120	215.7
[M+H-H2O]+	482.05530	203.4
[M+HCOO]-	544.05624	224.8
[M+CH3COO]-	558.07189	241.4
[M+Na-2H]-	520.03271	212.0
[M]+	499.05749	217.8
[M]-	499.05859	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.06532

213.6

[M+Na]+

522.04726

221.0

[M-H]-

498.05076

220.9

[M+NH4]+

517.09186

221.6

[M+K]+

538.02120

215.7

[M+H-H2O]+

482.05530

203.4

[M+HCOO]-

544.05624

224.8

[M+CH3COO]-

558.07189

241.4

[M+Na-2H]-

520.03271

212.0

[M]+

499.05749

217.8

[M]-

499.05859

217.8

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

Chembl98448

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe