PubChemLite - 538337-79-0 (C25H21Cl2N3O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)CSC2=NN=C(N2C3=CC=CC=C3C)COC4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C25H21Cl2N3O2S/c1-16-7-9-18(10-8-16)22(31)15-33-25-29-28-24(30(25)21-6-4-3-5-17(21)2)14-32-23-12-11-19(26)13-20(23)27/h3-13H,14-15H2,1-2H3

InChIKey

IZXNJLNZLQJMAZ-UHFFFAOYSA-N

Compound name

2-[[5-[(2,4-dichlorophenoxy)methyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)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]+	498.08043	215.3
[M+Na]+	520.06237	225.7
[M-H]-	496.06587	224.3
[M+NH4]+	515.10697	222.1
[M+K]+	536.03631	216.7
[M+H-H2O]+	480.07041	204.5
[M+HCOO]-	542.07135	220.2
[M+CH3COO]-	556.08700	223.4
[M+Na-2H]-	518.04782	210.5
[M]+	497.07260	224.4
[M]-	497.07370	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.08043

215.3

[M+Na]+

520.06237

225.7

[M-H]-

496.06587

224.3

[M+NH4]+

515.10697

222.1

[M+K]+

536.03631

216.7

[M+H-H2O]+

480.07041

204.5

[M+HCOO]-

542.07135

220.2

[M+CH3COO]-

556.08700

223.4

[M+Na-2H]-

518.04782

210.5

[M]+

497.07260

224.4

[M]-

497.07370

224.4

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

538337-79-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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