PubChemLite - 308096-09-5 (C21H23N5O3S)

Structural Information

Molecular Formula

SMILES

CCN1C(=NN=C1SCC(=O)N/N=C/C(=C/C2=CC=CO2)/C)C3=CC=C(C=C3)OC

InChI

InChI=1S/C21H23N5O3S/c1-4-26-20(16-7-9-17(28-3)10-8-16)24-25-21(26)30-14-19(27)23-22-13-15(2)12-18-6-5-11-29-18/h5-13H,4,14H2,1-3H3,(H,23,27)/b15-12+,22-13+

InChIKey

WASAMTNSMJHMQF-LJMWNDBKSA-N

Compound name

2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-[(E)-3-(furan-2-yl)-2-methylprop-2-enylidene]amino]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]+	426.15944	203.5
[M+Na]+	448.14138	211.2
[M-H]-	424.14488	212.8
[M+NH4]+	443.18598	212.5
[M+K]+	464.11532	207.1
[M+H-H2O]+	408.14942	193.6
[M+HCOO]-	470.15036	223.1
[M+CH3COO]-	484.16601	229.3
[M+Na-2H]-	446.12683	201.3
[M]+	425.15161	212.1
[M]-	425.15271	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.15944

203.5

[M+Na]+

448.14138

211.2

[M-H]-

424.14488

212.8

[M+NH4]+

443.18598

212.5

[M+K]+

464.11532

207.1

[M+H-H2O]+

408.14942

193.6

[M+HCOO]-

470.15036

223.1

[M+CH3COO]-

484.16601

229.3

[M+Na-2H]-

446.12683

201.3

[M]+

425.15161

212.1

[M]-

425.15271

212.1

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

308096-09-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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