PubChemLite - 78807-69-9 (C31H27N3O3S)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=CC(=C1)C2CC(=NN2CC(=O)N3C4=CC=CC=C4SC5=CC=CC=C53)C6=CC=CC=C6)O

InChI

InChI=1S/C31H27N3O3S/c1-2-37-28-18-22(16-17-27(28)35)26-19-23(21-10-4-3-5-11-21)32-33(26)20-31(36)34-24-12-6-8-14-29(24)38-30-15-9-7-13-25(30)34/h3-18,26,35H,2,19-20H2,1H3

InChIKey

AGLHNMIETFRXGB-UHFFFAOYSA-N

Compound name

2-[3-(3-ethoxy-4-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1-phenothiazin-10-ylethanone

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]+	522.18458	225.9
[M+Na]+	544.16652	232.3
[M-H]-	520.17002	234.5
[M+NH4]+	539.21112	230.4
[M+K]+	560.14046	223.9
[M+H-H2O]+	504.17456	213.9
[M+HCOO]-	566.17550	233.6
[M+CH3COO]-	580.19115	231.5
[M+Na-2H]-	542.15197	223.5
[M]+	521.17675	227.6
[M]-	521.17785	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.18458

225.9

[M+Na]+

544.16652

232.3

[M-H]-

520.17002

234.5

[M+NH4]+

539.21112

230.4

[M+K]+

560.14046

223.9

[M+H-H2O]+

504.17456

213.9

[M+HCOO]-

566.17550

233.6

[M+CH3COO]-

580.19115

231.5

[M+Na-2H]-

542.15197

223.5

[M]+

521.17675

227.6

[M]-

521.17785

227.6

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

78807-69-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe