PubChemLite - 119457-22-6 (C28H21ClN6O2)

Structural Information

Molecular Formula

SMILES

CC\1=NN(C(=O)/C1=C(/C)\C2=CC=C(C=C2)N)C(=O)CN3C4=CC=CC=C4C5=NC6=C(C=CC(=C6)Cl)N=C53

InChI

InChI=1S/C28H21ClN6O2/c1-15(17-7-10-19(30)11-8-17)25-16(2)33-35(28(25)37)24(36)14-34-23-6-4-3-5-20(23)26-27(34)32-21-12-9-18(29)13-22(21)31-26/h3-13H,14,30H2,1-2H3/b25-15-

InChIKey

UPCXMIBTMKUJSM-MYYYXRDXSA-N

Compound name

(4Z)-4-[1-(4-aminophenyl)ethylidene]-2-[2-(2-chloroindolo[2,3-b]quinoxalin-6-yl)acetyl]-5-methylpyrazol-3-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]+	509.14873	225.5
[M+Na]+	531.13067	237.5
[M-H]-	507.13417	233.3
[M+NH4]+	526.17527	232.0
[M+K]+	547.10461	227.6
[M+H-H2O]+	491.13871	213.6
[M+HCOO]-	553.13965	235.6
[M+CH3COO]-	567.15530	232.8
[M+Na-2H]-	529.11612	222.8
[M]+	508.14090	231.5
[M]-	508.14200	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.14873

225.5

[M+Na]+

531.13067

237.5

[M-H]-

507.13417

233.3

[M+NH4]+

526.17527

232.0

[M+K]+

547.10461

227.6

[M+H-H2O]+

491.13871

213.6

[M+HCOO]-

553.13965

235.6

[M+CH3COO]-

567.15530

232.8

[M+Na-2H]-

529.11612

222.8

[M]+

508.14090

231.5

[M]-

508.14200

231.5

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

119457-22-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe