PubChemLite - 618075-55-1 (C24H21N3O3S)

Structural Information

Molecular Formula

SMILES

CC1C(=CC2=CC=CC=C2O1)/C=C/3\C(=O)N4C(=NC(=N4)C5=CC=C(C=C5)OC(C)C)S3

InChI

InChI=1S/C24H21N3O3S/c1-14(2)29-19-10-8-16(9-11-19)22-25-24-27(26-22)23(28)21(31-24)13-18-12-17-6-4-5-7-20(17)30-15(18)3/h4-15H,1-3H3/b21-13+

InChIKey

IGENQOOPMAJFBC-FYJGNVAPSA-N

Compound name

(5E)-5-[(2-methyl-2H-chromen-3-yl)methylidene]-2-(4-propan-2-yloxyphenyl)-[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]+	432.13765	204.6
[M+Na]+	454.11959	216.7
[M-H]-	430.12309	215.0
[M+NH4]+	449.16419	215.8
[M+K]+	470.09353	211.0
[M+H-H2O]+	414.12763	196.6
[M+HCOO]-	476.12857	218.6
[M+CH3COO]-	490.14422	215.0
[M+Na-2H]-	452.10504	202.0
[M]+	431.12982	212.9
[M]-	431.13092	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.13765

204.6

[M+Na]+

454.11959

216.7

[M-H]-

430.12309

215.0

[M+NH4]+

449.16419

215.8

[M+K]+

470.09353

211.0

[M+H-H2O]+

414.12763

196.6

[M+HCOO]-

476.12857

218.6

[M+CH3COO]-

490.14422

215.0

[M+Na-2H]-

452.10504

202.0

[M]+

431.12982

212.9

[M]-

431.13092

212.9

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

618075-55-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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