PubChemLite - 606963-07-9 (C28H22N4O3S)

Structural Information

Molecular Formula

SMILES

CCCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C/4\C5=CC=CC=C5N(C4=O)CC6=CC=CC=C6)/SC3=N2

InChI

InChI=1S/C28H22N4O3S/c1-2-16-35-20-14-12-19(13-15-20)25-29-28-32(30-25)27(34)24(36-28)23-21-10-6-7-11-22(21)31(26(23)33)17-18-8-4-3-5-9-18/h3-15H,2,16-17H2,1H3/b24-23-

InChIKey

BZMYSCPWAROTJO-VHXPQNKSSA-N

Compound name

(5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-propoxyphenyl)-[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]+	495.14855	220.9
[M+Na]+	517.13049	233.2
[M-H]-	493.13399	233.4
[M+NH4]+	512.17509	231.0
[M+K]+	533.10443	225.2
[M+H-H2O]+	477.13853	212.3
[M+HCOO]-	539.13947	236.4
[M+CH3COO]-	553.15512	230.3
[M+Na-2H]-	515.11594	215.0
[M]+	494.14072	229.1
[M]-	494.14182	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.14855

220.9

[M+Na]+

517.13049

233.2

[M-H]-

493.13399

233.4

[M+NH4]+

512.17509

231.0

[M+K]+

533.10443

225.2

[M+H-H2O]+

477.13853

212.3

[M+HCOO]-

539.13947

236.4

[M+CH3COO]-

553.15512

230.3

[M+Na-2H]-

515.11594

215.0

[M]+

494.14072

229.1

[M]-

494.14182

229.1

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

606963-07-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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