PubChemLite - 303107-27-9 (C24H28N6OS2)

Structural Information

Molecular Formula

SMILES

CCNC(=S)/C=N/NC(=O)CSC1=NN=C(N1C2=CC=CC=C2)C3=CC=C(C=C3)C(C)(C)C

InChI

InChI=1S/C24H28N6OS2/c1-5-25-21(32)15-26-27-20(31)16-33-23-29-28-22(30(23)19-9-7-6-8-10-19)17-11-13-18(14-12-17)24(2,3)4/h6-15H,5,16H2,1-4H3,(H,25,32)(H,27,31)/b26-15+

InChIKey

TZMKBESBYLOTAC-CVKSISIWSA-N

Compound name

2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[2-(ethylamino)-2-sulfanylideneethylidene]amino]acetamide

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]+	481.18388	215.5
[M+Na]+	503.16582	221.0
[M-H]-	479.16932	222.2
[M+NH4]+	498.21042	221.8
[M+K]+	519.13976	212.7
[M+H-H2O]+	463.17386	205.5
[M+HCOO]-	525.17480	226.2
[M+CH3COO]-	539.19045	242.3
[M+Na-2H]-	501.15127	214.8
[M]+	480.17605	219.1
[M]-	480.17715	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.18388

215.5

[M+Na]+

503.16582

221.0

[M-H]-

479.16932

222.2

[M+NH4]+

498.21042

221.8

[M+K]+

519.13976

212.7

[M+H-H2O]+

463.17386

205.5

[M+HCOO]-

525.17480

226.2

[M+CH3COO]-

539.19045

242.3

[M+Na-2H]-

501.15127

214.8

[M]+

480.17605

219.1

[M]-

480.17715

219.1

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

303107-27-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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