PubChemLite - N-(6-{[({(1s)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-amino)carbothioyl]amino}-3-pyridinyl)-1,2,3-thiadiazole-4-carboxamide (C19H14F6N6OS2)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)NC(=S)NC2=NC=C(C=C2)NC(=O)C3=CSN=N3

InChI

InChI=1S/C19H14F6N6OS2/c1-9(10-4-11(18(20,21)22)6-12(5-10)19(23,24)25)27-17(33)29-15-3-2-13(7-26-15)28-16(32)14-8-34-31-30-14/h2-9H,1H3,(H,28,32)(H2,26,27,29,33)/t9-/m0/s1

InChIKey

FYQFLMNXGFPTIA-VIFPVBQESA-N

Compound name

N-[6-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]carbamothioylamino]pyridin-3-yl]thiadiazole-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]+	521.06478	204.5
[M+Na]+	543.04672	211.2
[M-H]-	519.05022	202.8
[M+NH4]+	538.09132	208.1
[M+K]+	559.02066	202.5
[M+H-H2O]+	503.05476	190.9
[M+HCOO]-	565.05570	206.6
[M+CH3COO]-	579.07135	242.5
[M+Na-2H]-	541.03217	203.7
[M]+	520.05695	198.6
[M]-	520.05805	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.06478

204.5

[M+Na]+

543.04672

211.2

[M-H]-

519.05022

202.8

[M+NH4]+

538.09132

208.1

[M+K]+

559.02066

202.5

[M+H-H2O]+

503.05476

190.9

[M+HCOO]-

565.05570

206.6

[M+CH3COO]-

579.07135

242.5

[M+Na-2H]-

541.03217

203.7

[M]+

520.05695

198.6

[M]-

520.05805

198.6

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

N-(6-{[({(1s)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-amino)carbothioyl]amino}-3-pyridinyl)-1,2,3-thiadiazole-4-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe