2-phenyl-n-(2,2,2-trichloro-1-{[(2,6-dibromo-4-methoxyanilino)carbothioyl]amino}ethyl)acetamide (C18H16Br2Cl3N3O2S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C(=C1)Br)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)CC2=CC=CC=C2)Br

InChI

InChI=1S/C18H16Br2Cl3N3O2S/c1-28-11-8-12(19)15(13(20)9-11)25-17(29)26-16(18(21,22)23)24-14(27)7-10-5-3-2-4-6-10/h2-6,8-9,16H,7H2,1H3,(H,24,27)(H2,25,26,29)

InChIKey

YUBAIDBILYXONS-UHFFFAOYSA-N

Compound name

2-phenyl-N-[2,2,2-trichloro-1-[(2,6-dibromo-4-methoxyphenyl)carbamothioylamino]ethyl]acetamide

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]+	601.846816	189.7
[M+Na]+	623.828758	198.3
[M-H]-	599.832264	196.9
[M+NH4]+	618.873363	200.1
[M+K]+	639.802698	178.3
[M+H-H2O]+	583.836800	196.0
[M+HCOO]-	645.837741	188.6
[M+CH3COO]-	659.853391	243.7
[M+Na-2H]-	621.814206	191.2
[M]+	600.83899142	224.8
[M]-	600.84008858	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.846816

189.7

[M+Na]+

623.828758

198.3

[M-H]-

599.832264

196.9

[M+NH4]+

618.873363

200.1

[M+K]+

639.802698

178.3

[M+H-H2O]+

583.836800

196.0

[M+HCOO]-

645.837741

188.6

[M+CH3COO]-

659.853391

243.7

[M+Na-2H]-

621.814206

191.2

[M]+

600.83899142

224.8

[M]-

600.84008858

224.8

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

2-phenyl-n-(2,2,2-trichloro-1-{[(2,6-dibromo-4-methoxyanilino)carbothioyl]amino}ethyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe