PubChemLite - 4-thiazolecarboxamide, n-[4-[[[[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]thioxomethyl]amino]phenyl]- (C21H16F6N4OS2)

Structural Information

Molecular Formula

SMILES

C[C@H](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/C21H16F6N4OS2/c1-11(12-6-13(20(22,23)24)8-14(7-12)21(25,26)27)29-19(33)31-16-4-2-15(3-5-16)30-18(32)17-9-34-10-28-17/h2-11H,1H3,(H,30,32)(H2,29,31,33)/t11-/m1/s1

InChIKey

NKTPIWMJHDVAPY-LLVKDONJSA-N

Compound name

N-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]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]+	519.07424	207.2
[M+Na]+	541.05618	213.0
[M-H]-	517.05968	207.2
[M+NH4]+	536.10078	213.4
[M+K]+	557.03012	204.5
[M+H-H2O]+	501.06422	193.9
[M+HCOO]-	563.06516	210.9
[M+CH3COO]-	577.08081	243.0
[M+Na-2H]-	539.04163	205.1
[M]+	518.06641	200.9
[M]-	518.06751	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.07424

207.2

[M+Na]+

541.05618

213.0

[M-H]-

517.05968

207.2

[M+NH4]+

536.10078

213.4

[M+K]+

557.03012

204.5

[M+H-H2O]+

501.06422

193.9

[M+HCOO]-

563.06516

210.9

[M+CH3COO]-

577.08081

243.0

[M+Na-2H]-

539.04163

205.1

[M]+

518.06641

200.9

[M]-

518.06751

200.9

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-[[[[(1r)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]amino]thioxomethyl]amino]phenyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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