PubChemLite - 111070-78-1 (C24H21ClN4O2S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)N2C(=NNC2=S)CNC3=C(C=C(C=C3)Cl)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C24H21ClN4O2S/c1-2-31-19-11-9-18(10-12-19)29-22(27-28-24(29)32)15-26-21-13-8-17(25)14-20(21)23(30)16-6-4-3-5-7-16/h3-14,26H,2,15H2,1H3,(H,28,32)

InChIKey

KJINVGBULZLOEL-UHFFFAOYSA-N

Compound name

[5-chloro-2-[[4-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-3-yl]methylamino]phenyl]-phenylmethanone

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]+	465.11464	208.8
[M+Na]+	487.09658	217.6
[M-H]-	463.10008	217.1
[M+NH4]+	482.14118	215.1
[M+K]+	503.07052	207.8
[M+H-H2O]+	447.10462	198.2
[M+HCOO]-	509.10556	219.0
[M+CH3COO]-	523.12121	216.7
[M+Na-2H]-	485.08203	206.6
[M]+	464.10681	213.2
[M]-	464.10791	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.11464

208.8

[M+Na]+

487.09658

217.6

[M-H]-

463.10008

217.1

[M+NH4]+

482.14118

215.1

[M+K]+

503.07052

207.8

[M+H-H2O]+

447.10462

198.2

[M+HCOO]-

509.10556

219.0

[M+CH3COO]-

523.12121

216.7

[M+Na-2H]-

485.08203

206.6

[M]+

464.10681

213.2

[M]-

464.10791

213.2

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

111070-78-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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