PubChemLite - 477329-55-8 (C24H22FN5O2S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC(=C(C=C3)C)F)C4=CN=CC=C4

InChI

InChI=1S/C24H22FN5O2S/c1-3-32-20-10-8-19(9-11-20)30-23(17-5-4-12-26-14-17)28-29-24(30)33-15-22(31)27-18-7-6-16(2)21(25)13-18/h4-14H,3,15H2,1-2H3,(H,27,31)

InChIKey

UZLWLQKXCLGLEN-UHFFFAOYSA-N

Compound name

2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)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]+	464.15511	209.6
[M+Na]+	486.13705	218.2
[M-H]-	462.14055	216.8
[M+NH4]+	481.18165	214.4
[M+K]+	502.11099	209.8
[M+H-H2O]+	446.14509	196.8
[M+HCOO]-	508.14603	223.4
[M+CH3COO]-	522.16168	217.2
[M+Na-2H]-	484.12250	207.7
[M]+	463.14728	213.6
[M]-	463.14838	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.15511

209.6

[M+Na]+

486.13705

218.2

[M-H]-

462.14055

216.8

[M+NH4]+

481.18165

214.4

[M+K]+

502.11099

209.8

[M+H-H2O]+

446.14509

196.8

[M+HCOO]-

508.14603

223.4

[M+CH3COO]-

522.16168

217.2

[M+Na-2H]-

484.12250

207.7

[M]+

463.14728

213.6

[M]-

463.14838

213.6

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

477329-55-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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