PubChemLite - (4-methoxyphenyl)-[5-methyl-2-[(6-phenyl-7h-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)methoxy]phenyl]methanone (C26H22N4O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)OCC2=NN=C3N2N=C(CS3)C4=CC=CC=C4)C(=O)C5=CC=C(C=C5)OC

InChI

InChI=1S/C26H22N4O3S/c1-17-8-13-23(21(14-17)25(31)19-9-11-20(32-2)12-10-19)33-15-24-27-28-26-30(24)29-22(16-34-26)18-6-4-3-5-7-18/h3-14H,15-16H2,1-2H3

InChIKey

RFBSPJJATPNNEE-UHFFFAOYSA-N

Compound name

(4-methoxyphenyl)-[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]+	471.14855	213.0
[M+Na]+	493.13049	221.3
[M-H]-	469.13399	221.7
[M+NH4]+	488.17509	218.2
[M+K]+	509.10443	213.9
[M+H-H2O]+	453.13853	200.8
[M+HCOO]-	515.13947	224.4
[M+CH3COO]-	529.15512	220.5
[M+Na-2H]-	491.11594	211.8
[M]+	470.14072	217.7
[M]-	470.14182	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.14855

213.0

[M+Na]+

493.13049

221.3

[M-H]-

469.13399

221.7

[M+NH4]+

488.17509

218.2

[M+K]+

509.10443

213.9

[M+H-H2O]+

453.13853

200.8

[M+HCOO]-

515.13947

224.4

[M+CH3COO]-

529.15512

220.5

[M+Na-2H]-

491.11594

211.8

[M]+

470.14072

217.7

[M]-

470.14182

217.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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