606962-44-1 (C27H20N4O3S)

Structural Information

Molecular Formula

SMILES

CCOC1=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/C27H20N4O3S/c1-2-34-19-14-12-18(13-15-19)24-28-27-31(29-24)26(33)23(35-27)22-20-10-6-7-11-21(20)30(25(22)32)16-17-8-4-3-5-9-17/h3-15H,2,16H2,1H3/b23-22-

InChIKey

RRWJIRSNZVVDAT-FCQUAONHSA-N

Compound name

(5Z)-5-(1-benzyl-2-oxoindol-3-ylidene)-2-(4-ethoxyphenyl)-[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]+	481.132876	216.9
[M+Na]+	503.114818	229.7
[M-H]-	479.118324	229.6
[M+NH4]+	498.159423	227.6
[M+K]+	519.088758	221.9
[M+H-H2O]+	463.122860	208.5
[M+HCOO]-	525.123801	232.8
[M+CH3COO]-	539.139451	226.8
[M+Na-2H]-	501.100266	211.5
[M]+	480.12505142	224.9
[M]-	480.12614858	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.132876

216.9

[M+Na]+

503.114818

229.7

[M-H]-

479.118324

229.6

[M+NH4]+

498.159423

227.6

[M+K]+

519.088758

221.9

[M+H-H2O]+

463.122860

208.5

[M+HCOO]-

525.123801

232.8

[M+CH3COO]-

539.139451

226.8

[M+Na-2H]-

501.100266

211.5

[M]+

480.12505142

224.9

[M]-

480.12614858

224.9

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

606962-44-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe