PubChemLite - 606963-02-4 (C24H25N3O4S)

Structural Information

Molecular Formula

SMILES

CCCCOC1=C(C=C(C=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)OC)S2)OCC

InChI

InChI=1S/C24H25N3O4S/c1-4-6-13-31-19-12-7-16(14-20(19)30-5-2)15-21-23(28)27-24(32-21)25-22(26-27)17-8-10-18(29-3)11-9-17/h7-12,14-15H,4-6,13H2,1-3H3/b21-15+

InChIKey

AJBRQGWLQFUPTD-RCCKNPSSSA-N

Compound name

(5E)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

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]+	452.16388	210.0
[M+Na]+	474.14582	221.3
[M-H]-	450.14932	218.7
[M+NH4]+	469.19042	220.7
[M+K]+	490.11976	214.9
[M+H-H2O]+	434.15386	200.9
[M+HCOO]-	496.15480	227.4
[M+CH3COO]-	510.17045	220.0
[M+Na-2H]-	472.13127	206.6
[M]+	451.15605	222.0
[M]-	451.15715	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.16388

210.0

[M+Na]+

474.14582

221.3

[M-H]-

450.14932

218.7

[M+NH4]+

469.19042

220.7

[M+K]+

490.11976

214.9

[M+H-H2O]+

434.15386

200.9

[M+HCOO]-

496.15480

227.4

[M+CH3COO]-

510.17045

220.0

[M+Na-2H]-

472.13127

206.6

[M]+

451.15605

222.0

[M]-

451.15715

222.0

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

606963-02-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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