PubChemLite - 1,2,3-thiadiazole-4-carboxamide, n-[5-[[[[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]thioxomethyl]amino]-2-pyridinyl]- (C18H12F6N6OS2)

Structural Information

Molecular Formula

SMILES

C1=CC(=NC=C1NC(=S)NCC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)NC(=O)C3=CSN=N3

InChI

InChI=1S/C18H12F6N6OS2/c19-17(20,21)10-3-9(4-11(5-10)18(22,23)24)6-26-16(32)27-12-1-2-14(25-7-12)28-15(31)13-8-33-30-29-13/h1-5,7-8H,6H2,(H,25,28,31)(H2,26,27,32)

InChIKey

QSFBZWAUGYEUEW-UHFFFAOYSA-N

Compound name

N-[5-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamothioylamino]pyridin-2-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]+	507.04908	201.1
[M+Na]+	529.03102	208.7
[M-H]-	505.03452	199.5
[M+NH4]+	524.07562	205.4
[M+K]+	545.00496	199.4
[M+H-H2O]+	489.03906	187.4
[M+HCOO]-	551.04000	204.6
[M+CH3COO]-	565.05565	238.9
[M+Na-2H]-	527.01647	201.4
[M]+	506.04125	195.3
[M]-	506.04235	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.04908

201.1

[M+Na]+

529.03102

208.7

[M-H]-

505.03452

199.5

[M+NH4]+

524.07562

205.4

[M+K]+

545.00496

199.4

[M+H-H2O]+

489.03906

187.4

[M+HCOO]-

551.04000

204.6

[M+CH3COO]-

565.05565

238.9

[M+Na-2H]-

527.01647

201.4

[M]+

506.04125

195.3

[M]-

506.04235

195.3

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

1,2,3-thiadiazole-4-carboxamide, n-[5-[[[[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]thioxomethyl]amino]-2-pyridinyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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