PubChemLite - N-[2-[1-[2-(4-chlorophenyl)triazol-4-yl]cyclobutyl]ethyl]-3-(1-methylsulfonylcyclopropyl)-1,2,4-thiadiazole-5-carboxamide (C21H23ClN6O3S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1(CC1)C2=NSC(=N2)C(=O)NCCC3(CCC3)C4=NN(N=C4)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C21H23ClN6O3S2/c1-33(30,31)21(9-10-21)19-25-18(32-27-19)17(29)23-12-11-20(7-2-8-20)16-13-24-28(26-16)15-5-3-14(22)4-6-15/h3-6,13H,2,7-12H2,1H3,(H,23,29)

InChIKey

OCXOEZHWBYGBCR-UHFFFAOYSA-N

Compound name

N-[2-[1-[2-(4-chlorophenyl)triazol-4-yl]cyclobutyl]ethyl]-3-(1-methylsulfonylcyclopropyl)-1,2,4-thiadiazole-5-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]+	507.10344	201.2
[M+Na]+	529.08538	208.8
[M-H]-	505.08888	209.8
[M+NH4]+	524.12998	199.4
[M+K]+	545.05932	205.6
[M+H-H2O]+	489.09342	189.8
[M+HCOO]-	551.09436	205.3
[M+CH3COO]-	565.11001	207.7
[M+Na-2H]-	527.07083	200.8
[M]+	506.09561	217.5
[M]-	506.09671	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.10344

201.2

[M+Na]+

529.08538

208.8

[M-H]-

505.08888

209.8

[M+NH4]+

524.12998

199.4

[M+K]+

545.05932

205.6

[M+H-H2O]+

489.09342

189.8

[M+HCOO]-

551.09436

205.3

[M+CH3COO]-

565.11001

207.7

[M+Na-2H]-

527.07083

200.8

[M]+

506.09561

217.5

[M]-

506.09671

217.5

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

N-[2-[1-[2-(4-chlorophenyl)triazol-4-yl]cyclobutyl]ethyl]-3-(1-methylsulfonylcyclopropyl)-1,2,4-thiadiazole-5-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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