PubChemLite - [5-methyl-2-[(6-phenyl-7h-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)methoxy]phenyl]-(p-tolyl)methanone (C26H22N4O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)C)OCC3=NN=C4N3N=C(CS4)C5=CC=CC=C5

InChI

InChI=1S/C26H22N4O2S/c1-17-8-11-20(12-9-17)25(31)21-14-18(2)10-13-23(21)32-15-24-27-28-26-30(24)29-22(16-33-26)19-6-4-3-5-7-19/h3-14H,15-16H2,1-2H3

InChIKey

KAEQVRTUPRUEJT-UHFFFAOYSA-N

Compound name

(4-methylphenyl)-[5-methyl-2-[(6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)methoxy]phenyl]methanone

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]+	455.15364	210.4
[M+Na]+	477.13558	219.2
[M-H]-	453.13908	219.1
[M+NH4]+	472.18018	216.4
[M+K]+	493.10952	210.9
[M+H-H2O]+	437.14362	198.4
[M+HCOO]-	499.14456	221.7
[M+CH3COO]-	513.16021	218.1
[M+Na-2H]-	475.12103	208.9
[M]+	454.14581	213.8
[M]-	454.14691	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.15364

210.4

[M+Na]+

477.13558

219.2

[M-H]-

453.13908

219.1

[M+NH4]+

472.18018

216.4

[M+K]+

493.10952

210.9

[M+H-H2O]+

437.14362

198.4

[M+HCOO]-

499.14456

221.7

[M+CH3COO]-

513.16021

218.1

[M+Na-2H]-

475.12103

208.9

[M]+

454.14581

213.8

[M]-

454.14691

213.8

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

[5-methyl-2-[(6-phenyl-7h-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)methoxy]phenyl]-(p-tolyl)methanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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