PubChemLite - 623935-08-0 (C29H21N5O4S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=NN3C(=O)/C(=C/C4=CN(N=C4C5=CC6=C(C=C5)OCCO6)C7=CC=CC=C7)/SC3=N2

InChI

InChI=1S/C29H21N5O4S/c1-36-22-10-7-18(8-11-22)27-30-29-34(32-27)28(35)25(39-29)16-20-17-33(21-5-3-2-4-6-21)31-26(20)19-9-12-23-24(15-19)38-14-13-37-23/h2-12,15-17H,13-14H2,1H3/b25-16-

InChIKey

OXQCWJGNSPOWLN-XYGWBWBKSA-N

Compound name

(5Z)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]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]+	536.13868	222.3
[M+Na]+	558.12062	235.4
[M-H]-	534.12412	238.0
[M+NH4]+	553.16522	226.4
[M+K]+	574.09456	230.1
[M+H-H2O]+	518.12866	213.9
[M+HCOO]-	580.12960	235.6
[M+CH3COO]-	594.14525	231.5
[M+Na-2H]-	556.10607	217.3
[M]+	535.13085	231.2
[M]-	535.13195	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.13868

222.3

[M+Na]+

558.12062

235.4

[M-H]-

534.12412

238.0

[M+NH4]+

553.16522

226.4

[M+K]+

574.09456

230.1

[M+H-H2O]+

518.12866

213.9

[M+HCOO]-

580.12960

235.6

[M+CH3COO]-

594.14525

231.5

[M+Na-2H]-

556.10607

217.3

[M]+

535.13085

231.2

[M]-

535.13195

231.2

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

623935-08-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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