PubChemLite - 623935-05-7 (C28H20BrN5O3S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=NN3C(=O)/C(=C/C4=CN(N=C4C5=CC(=C(C=C5)OC)Br)C6=CC=CC=C6)/SC3=N2

InChI

InChI=1S/C28H20BrN5O3S/c1-36-21-11-8-17(9-12-21)26-30-28-34(32-26)27(35)24(38-28)15-19-16-33(20-6-4-3-5-7-20)31-25(19)18-10-13-23(37-2)22(29)14-18/h3-16H,1-2H3/b24-15-

InChIKey

YTWBZIYWGFTNKW-IWIPYMOSSA-N

Compound name

(5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methoxyphenyl)-[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]+	586.05428	221.4
[M+Na]+	608.03622	237.7
[M-H]-	584.03972	238.2
[M+NH4]+	603.08082	230.3
[M+K]+	624.01016	225.3
[M+H-H2O]+	568.04426	220.3
[M+HCOO]-	630.04520	237.8
[M+CH3COO]-	644.06085	233.2
[M+Na-2H]-	606.02167	218.2
[M]+	585.04645	249.3
[M]-	585.04755	249.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.05428

221.4

[M+Na]+

608.03622

237.7

[M-H]-

584.03972

238.2

[M+NH4]+

603.08082

230.3

[M+K]+

624.01016

225.3

[M+H-H2O]+

568.04426

220.3

[M+HCOO]-

630.04520

237.8

[M+CH3COO]-

644.06085

233.2

[M+Na-2H]-

606.02167

218.2

[M]+

585.04645

249.3

[M]-

585.04755

249.3

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

623935-05-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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