PubChemLite - 477329-08-1 (C25H24N6O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H24N6O3S/c1-3-34-22-12-10-21(11-13-22)31-24(18-5-4-14-26-15-18)29-30-25(31)35-16-23(33)28-20-8-6-19(7-9-20)27-17(2)32/h4-15H,3,16H2,1-2H3,(H,27,32)(H,28,33)

InChIKey

DPLVUZLOIYWELD-UHFFFAOYSA-N

Compound name

N-(4-acetamidophenyl)-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]+	489.17034	214.3
[M+Na]+	511.15228	220.1
[M-H]-	487.15578	222.5
[M+NH4]+	506.19688	217.2
[M+K]+	527.12622	213.0
[M+H-H2O]+	471.16032	202.1
[M+HCOO]-	533.16126	229.1
[M+CH3COO]-	547.17691	221.0
[M+Na-2H]-	509.13773	214.0
[M]+	488.16251	218.4
[M]-	488.16361	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.17034

214.3

[M+Na]+

511.15228

220.1

[M-H]-

487.15578

222.5

[M+NH4]+

506.19688

217.2

[M+K]+

527.12622

213.0

[M+H-H2O]+

471.16032

202.1

[M+HCOO]-

533.16126

229.1

[M+CH3COO]-

547.17691

221.0

[M+Na-2H]-

509.13773

214.0

[M]+

488.16251

218.4

[M]-

488.16361

218.4

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

477329-08-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe