PubChemLite - (3-chlorophenyl)-[5-methyl-2-[(6-phenyl-7h-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)methoxy]phenyl]methanone (C25H19ClN4O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H19ClN4O2S/c1-16-10-11-22(20(12-16)24(31)18-8-5-9-19(26)13-18)32-14-23-27-28-25-30(23)29-21(15-33-25)17-6-3-2-4-7-17/h2-13H,14-15H2,1H3

InChIKey

SMPMYBVWBZDIEO-UHFFFAOYSA-N

Compound name

(3-chlorophenyl)-[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]+	475.09902	211.2
[M+Na]+	497.08096	221.0
[M-H]-	473.08446	219.9
[M+NH4]+	492.12556	217.3
[M+K]+	513.05490	212.2
[M+H-H2O]+	457.08900	199.4
[M+HCOO]-	519.08994	218.2
[M+CH3COO]-	533.10559	218.9
[M+Na-2H]-	495.06641	209.8
[M]+	474.09119	216.6
[M]-	474.09229	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.09902

211.2

[M+Na]+

497.08096

221.0

[M-H]-

473.08446

219.9

[M+NH4]+

492.12556

217.3

[M+K]+

513.05490

212.2

[M+H-H2O]+

457.08900

199.4

[M+HCOO]-

519.08994

218.2

[M+CH3COO]-

533.10559

218.9

[M+Na-2H]-

495.06641

209.8

[M]+

474.09119

216.6

[M]-

474.09229

216.6

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

(3-chlorophenyl)-[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

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