PubChemLite - 1,2,3-thiadiazole-4-carboxamide, n-[4-[[[[[3,5-bis(trifluoromethyl)phenyl]phenylmethyl]amino]thioxomethyl]amino]phenyl]- (C25H17F6N5OS2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)NC(=S)NC3=CC=C(C=C3)NC(=O)C4=CSN=N4

InChI

InChI=1S/C25H17F6N5OS2/c26-24(27,28)16-10-15(11-17(12-16)25(29,30)31)21(14-4-2-1-3-5-14)34-23(38)33-19-8-6-18(7-9-19)32-22(37)20-13-39-36-35-20/h1-13,21H,(H,32,37)(H2,33,34,38)

InChIKey

YAQRJLWBNCDCKB-UHFFFAOYSA-N

Compound name

N-[4-[[[3,5-bis(trifluoromethyl)phenyl]-phenylmethyl]carbamothioylamino]phenyl]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]+	582.08518	220.0
[M+Na]+	604.06712	225.6
[M-H]-	580.07062	221.8
[M+NH4]+	599.11172	222.0
[M+K]+	620.04106	215.8
[M+H-H2O]+	564.07516	205.7
[M+HCOO]-	626.07610	223.0
[M+CH3COO]-	640.09175	252.7
[M+Na-2H]-	602.05257	219.5
[M]+	581.07735	213.7
[M]-	581.07845	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.08518

220.0

[M+Na]+

604.06712

225.6

[M-H]-

580.07062

221.8

[M+NH4]+

599.11172

222.0

[M+K]+

620.04106

215.8

[M+H-H2O]+

564.07516

205.7

[M+HCOO]-

626.07610

223.0

[M+CH3COO]-

640.09175

252.7

[M+Na-2H]-

602.05257

219.5

[M]+

581.07735

213.7

[M]-

581.07845

213.7

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-[4-[[[[[3,5-bis(trifluoromethyl)phenyl]phenylmethyl]amino]thioxomethyl]amino]phenyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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