PubChemLite - 4-thiazolecarboxamide, n-[4-[[[[1-[3,5-bis(trifluoromethyl)phenyl]propyl]amino]thioxomethyl]amino]phenyl]- (C22H18F6N4OS2)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CSC=N3

InChI

InChI=1S/C22H18F6N4OS2/c1-2-17(12-7-13(21(23,24)25)9-14(8-12)22(26,27)28)32-20(34)31-16-5-3-15(4-6-16)30-19(33)18-10-35-11-29-18/h3-11,17H,2H2,1H3,(H,30,33)(H2,31,32,34)

InChIKey

DTHRZUMRNNVTLT-UHFFFAOYSA-N

Compound name

N-[4-[1-[3,5-bis(trifluoromethyl)phenyl]propylcarbamothioylamino]phenyl]-1,3-thiazole-4-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]+	533.08992	211.2
[M+Na]+	555.07186	216.5
[M-H]-	531.07536	211.0
[M+NH4]+	550.11646	216.8
[M+K]+	571.04580	207.8
[M+H-H2O]+	515.07990	197.7
[M+HCOO]-	577.08084	214.6
[M+CH3COO]-	591.09649	245.8
[M+Na-2H]-	553.05731	208.7
[M]+	532.08209	205.2
[M]-	532.08319	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.08992

211.2

[M+Na]+

555.07186

216.5

[M-H]-

531.07536

211.0

[M+NH4]+

550.11646

216.8

[M+K]+

571.04580

207.8

[M+H-H2O]+

515.07990

197.7

[M+HCOO]-

577.08084

214.6

[M+CH3COO]-

591.09649

245.8

[M+Na-2H]-

553.05731

208.7

[M]+

532.08209

205.2

[M]-

532.08319

205.2

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

4-thiazolecarboxamide, n-[4-[[[[1-[3,5-bis(trifluoromethyl)phenyl]propyl]amino]thioxomethyl]amino]phenyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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