PubChemLite - 623935-17-1 (C28H20FN5O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H20FN5O3S/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

BIJYNNYGXBZXJB-IWIPYMOSSA-N

Compound name

(5Z)-5-[[3-(3-fluoro-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]+	526.13438	224.5
[M+Na]+	548.11632	239.0
[M-H]-	524.11982	238.1
[M+NH4]+	543.16092	231.1
[M+K]+	564.09026	230.4
[M+H-H2O]+	508.12436	214.1
[M+HCOO]-	570.12530	241.4
[M+CH3COO]-	584.14095	234.1
[M+Na-2H]-	546.10177	218.3
[M]+	525.12655	234.4
[M]-	525.12765	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.13438

224.5

[M+Na]+

548.11632

239.0

[M-H]-

524.11982

238.1

[M+NH4]+

543.16092

231.1

[M+K]+

564.09026

230.4

[M+H-H2O]+

508.12436

214.1

[M+HCOO]-

570.12530

241.4

[M+CH3COO]-

584.14095

234.1

[M+Na-2H]-

546.10177

218.3

[M]+

525.12655

234.4

[M]-

525.12765

234.4

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

623935-17-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe