PubChemLite - Nsc310359 (C22H20Cl2N4O2S2)

Structural Information

Molecular Formula

SMILES

CC1N=C(N2N1C(=NC2C)SCC(=O)C3=CC=C(C=C3)Cl)SCC(=O)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C22H20Cl2N4O2S2/c1-13-25-21(31-11-19(29)15-3-7-17(23)8-4-15)28-14(2)26-22(27(13)28)32-12-20(30)16-5-9-18(24)10-6-16/h3-10,13-14H,11-12H2,1-2H3

InChIKey

PDQXCNACCIFOSR-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-2-[[7-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,5-dimethyl-1,5-dihydro-[1,2,4]triazolo[1,2-a][1,2,4]triazol-3-yl]sulfanyl]ethanone

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]+	507.04775	214.1
[M+Na]+	529.02969	225.2
[M-H]-	505.03319	220.6
[M+NH4]+	524.07429	223.5
[M+K]+	545.00363	217.5
[M+H-H2O]+	489.03773	207.6
[M+HCOO]-	551.03867	211.8
[M+CH3COO]-	565.05432	221.9
[M+Na-2H]-	527.01514	206.1
[M]+	506.03992	223.6
[M]-	506.04102	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.04775

214.1

[M+Na]+

529.02969

225.2

[M-H]-

505.03319

220.6

[M+NH4]+

524.07429

223.5

[M+K]+

545.00363

217.5

[M+H-H2O]+

489.03773

207.6

[M+HCOO]-

551.03867

211.8

[M+CH3COO]-

565.05432

221.9

[M+Na-2H]-

527.01514

206.1

[M]+

506.03992

223.6

[M]-

506.04102

223.6

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

Nsc310359

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe