PubChemLite - 624723-93-9 (C29H20FN5O3S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N4C(=NC(=O)C(=N4)C5=CC=CC=C5)S3)C6=CC=CC=C6)F

InChI

InChI=1S/C29H20FN5O3S/c1-2-38-23-14-13-19(15-22(23)30)25-20(17-34(32-25)21-11-7-4-8-12-21)16-24-28(37)35-29(39-24)31-27(36)26(33-35)18-9-5-3-6-10-18/h3-17H,2H2,1H3/b24-16-

InChIKey

IGKJDFRWOYKWPX-JLPGSUDCSA-N

Compound name

(2Z)-2-[[3-(4-ethoxy-3-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

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]+	538.13438	230.6
[M+Na]+	560.11632	244.0
[M-H]-	536.11982	242.4
[M+NH4]+	555.16092	234.2
[M+K]+	576.09026	233.6
[M+H-H2O]+	520.12436	218.0
[M+HCOO]-	582.12530	244.6
[M+CH3COO]-	596.14095	238.5
[M+Na-2H]-	558.10177	226.1
[M]+	537.12655	237.2
[M]-	537.12765	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.13438

230.6

[M+Na]+

560.11632

244.0

[M-H]-

536.11982

242.4

[M+NH4]+

555.16092

234.2

[M+K]+

576.09026

233.6

[M+H-H2O]+

520.12436

218.0

[M+HCOO]-

582.12530

244.6

[M+CH3COO]-

596.14095

238.5

[M+Na-2H]-

558.10177

226.1

[M]+

537.12655

237.2

[M]-

537.12765

237.2

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

624723-93-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe