PubChemLite - 623935-26-2 (C24H21N5O2S)

Structural Information

Molecular Formula

SMILES

CC(C)COC1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N4C(=NC=N4)S3)C5=CC=CC=C5

InChI

InChI=1S/C24H21N5O2S/c1-16(2)14-31-20-10-8-17(9-11-20)22-18(13-28(27-22)19-6-4-3-5-7-19)12-21-23(30)29-24(32-21)25-15-26-29/h3-13,15-16H,14H2,1-2H3/b21-12-

InChIKey

SLUMTOOKYCXLDS-MTJSOVHGSA-N

Compound name

(5Z)-5-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-[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]+	444.14888	205.7
[M+Na]+	466.13082	218.8
[M-H]-	442.13432	216.9
[M+NH4]+	461.17542	215.8
[M+K]+	482.10476	211.6
[M+H-H2O]+	426.13886	196.8
[M+HCOO]-	488.13980	223.1
[M+CH3COO]-	502.15545	216.2
[M+Na-2H]-	464.11627	201.2
[M]+	443.14105	215.1
[M]-	443.14215	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.14888

205.7

[M+Na]+

466.13082

218.8

[M-H]-

442.13432

216.9

[M+NH4]+

461.17542

215.8

[M+K]+

482.10476

211.6

[M+H-H2O]+

426.13886

196.8

[M+HCOO]-

488.13980

223.1

[M+CH3COO]-

502.15545

216.2

[M+Na-2H]-

464.11627

201.2

[M]+

443.14105

215.1

[M]-

443.14215

215.1

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

623935-26-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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