PubChemLite - 618431-98-4 (C24H17Cl2F3N4OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C24H17Cl2F3N4OS/c1-14-2-9-18(10-3-14)33-22(15-4-6-16(25)7-5-15)31-32-23(33)35-13-21(34)30-17-8-11-20(26)19(12-17)24(27,28)29/h2-12H,13H2,1H3,(H,30,34)

InChIKey

TYIHFDBWCXXTLT-UHFFFAOYSA-N

Compound name

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]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]+	537.05248	219.1
[M+Na]+	559.03442	229.8
[M-H]-	535.03792	224.5
[M+NH4]+	554.07902	224.2
[M+K]+	575.00836	219.4
[M+H-H2O]+	519.04246	206.1
[M+HCOO]-	581.04340	220.7
[M+CH3COO]-	595.05905	225.7
[M+Na-2H]-	557.01987	215.2
[M]+	536.04465	223.1
[M]-	536.04575	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.05248

219.1

[M+Na]+

559.03442

229.8

[M-H]-

535.03792

224.5

[M+NH4]+

554.07902

224.2

[M+K]+

575.00836

219.4

[M+H-H2O]+

519.04246

206.1

[M+HCOO]-

581.04340

220.7

[M+CH3COO]-

595.05905

225.7

[M+Na-2H]-

557.01987

215.2

[M]+

536.04465

223.1

[M]-

536.04575

223.1

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

618431-98-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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