PubChemLite - Nsc625833 (C24H24N4O3S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=CC=C1NC(=O)CCC2=NN=C3N2C(=O)/C(=C/CCC4=CC=CC=C4)/S3

InChI

InChI=1S/C24H24N4O3S/c1-2-31-19-13-7-6-12-18(19)25-22(29)16-15-21-26-27-24-28(21)23(30)20(32-24)14-8-11-17-9-4-3-5-10-17/h3-7,9-10,12-14H,2,8,11,15-16H2,1H3,(H,25,29)/b20-14-

InChIKey

HFMMIAGEXRUHSN-ZHZULCJRSA-N

Compound name

N-(2-ethoxyphenyl)-3-[(6Z)-5-oxo-6-(3-phenylpropylidene)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]propanamide

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]+	449.16420	208.3
[M+Na]+	471.14614	217.3
[M-H]-	447.14964	216.5
[M+NH4]+	466.19074	218.3
[M+K]+	487.12008	210.2
[M+H-H2O]+	431.15418	198.8
[M+HCOO]-	493.15512	225.9
[M+CH3COO]-	507.17077	217.4
[M+Na-2H]-	469.13159	206.4
[M]+	448.15637	216.3
[M]-	448.15747	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.16420

208.3

[M+Na]+

471.14614

217.3

[M-H]-

447.14964

216.5

[M+NH4]+

466.19074

218.3

[M+K]+

487.12008

210.2

[M+H-H2O]+

431.15418

198.8

[M+HCOO]-

493.15512

225.9

[M+CH3COO]-

507.17077

217.4

[M+Na-2H]-

469.13159

206.4

[M]+

448.15637

216.3

[M]-

448.15747

216.3

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

Nsc625833

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe