PubChemLite - 577789-17-4 (C21H22N6O3S)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC(=C(C=C1)OC)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CC=N3

InChI

InChI=1S/C21H22N6O3S/c1-4-11-27-20(16-7-5-6-10-22-16)25-26-21(27)31-13-19(29)24-17-12-15(23-14(2)28)8-9-18(17)30-3/h4-10,12H,1,11,13H2,2-3H3,(H,23,28)(H,24,29)

InChIKey

RCZGJPUOHRPJKM-UHFFFAOYSA-N

Compound name

N-(5-acetamido-2-methoxyphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-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]+	439.15468	203.8
[M+Na]+	461.13662	210.5
[M-H]-	437.14012	209.1
[M+NH4]+	456.18122	209.4
[M+K]+	477.11056	203.9
[M+H-H2O]+	421.14466	192.8
[M+HCOO]-	483.14560	218.9
[M+CH3COO]-	497.16125	232.0
[M+Na-2H]-	459.12207	202.5
[M]+	438.14685	208.6
[M]-	438.14795	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.15468

203.8

[M+Na]+

461.13662

210.5

[M-H]-

437.14012

209.1

[M+NH4]+

456.18122

209.4

[M+K]+

477.11056

203.9

[M+H-H2O]+

421.14466

192.8

[M+HCOO]-

483.14560

218.9

[M+CH3COO]-

497.16125

232.0

[M+Na-2H]-

459.12207

202.5

[M]+

438.14685

208.6

[M]-

438.14795

208.6

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

577789-17-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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