PubChemLite - 477329-99-0 (C24H22ClN5O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H22ClN5O3S/c1-3-33-19-9-7-18(8-10-19)30-23(16-5-4-12-26-14-16)28-29-24(30)34-15-22(31)27-17-6-11-21(32-2)20(25)13-17/h4-14H,3,15H2,1-2H3,(H,27,31)

InChIKey

WFIBRSQWYVTOHW-UHFFFAOYSA-N

Compound name

N-(3-chloro-4-methoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]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]+	496.12048	214.6
[M+Na]+	518.10242	223.2
[M-H]-	494.10592	222.9
[M+NH4]+	513.14702	218.9
[M+K]+	534.07636	215.3
[M+H-H2O]+	478.11046	202.7
[M+HCOO]-	540.11140	224.9
[M+CH3COO]-	554.12705	222.1
[M+Na-2H]-	516.08787	213.1
[M]+	495.11265	222.8
[M]-	495.11375	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.12048

214.6

[M+Na]+

518.10242

223.2

[M-H]-

494.10592

222.9

[M+NH4]+

513.14702

218.9

[M+K]+

534.07636

215.3

[M+H-H2O]+

478.11046

202.7

[M+HCOO]-

540.11140

224.9

[M+CH3COO]-

554.12705

222.1

[M+Na-2H]-

516.08787

213.1

[M]+

495.11265

222.8

[M]-

495.11375

222.8

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

477329-99-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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