PubChemLite - Ethyl 2-[({2,2,2-trichloro-1-[(fluoroacetyl)amino]ethyl}carbamothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (C16H19Cl3FN3O3S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(SC2=C1CCCC2)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)CF

InChI

InChI=1S/C16H19Cl3FN3O3S2/c1-2-26-13(25)11-8-5-3-4-6-9(8)28-12(11)22-15(27)23-14(16(17,18)19)21-10(24)7-20/h14H,2-7H2,1H3,(H,21,24)(H2,22,23,27)

InChIKey

AIZSNTNFPCJIBD-UHFFFAOYSA-N

Compound name

ethyl 2-[[2,2,2-trichloro-1-[(2-fluoroacetyl)amino]ethyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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]+	489.99904	200.9
[M+Na]+	511.98098	203.7
[M-H]-	487.98448	201.6
[M+NH4]+	507.02558	212.4
[M+K]+	527.95492	197.7
[M+H-H2O]+	471.98902	198.0
[M+HCOO]-	533.98996	193.9
[M+CH3COO]-	548.00561	233.5
[M+Na-2H]-	509.96643	197.9
[M]+	488.99121	203.6
[M]-	488.99231	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.99904

200.9

[M+Na]+

511.98098

203.7

[M-H]-

487.98448

201.6

[M+NH4]+

507.02558

212.4

[M+K]+

527.95492

197.7

[M+H-H2O]+

471.98902

198.0

[M+HCOO]-

533.98996

193.9

[M+CH3COO]-

548.00561

233.5

[M+Na-2H]-

509.96643

197.9

[M]+

488.99121

203.6

[M]-

488.99231

203.6

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

Ethyl 2-[({2,2,2-trichloro-1-[(fluoroacetyl)amino]ethyl}carbamothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe