PubChemLite - 119457-30-6 (C28H20BrN5O2)

Structural Information

Molecular Formula

SMILES

CC\1=NN(C(=O)/C1=C(/C)\C2=CC=CC=C2)C(=O)CN3C4=C(C=C(C=C4)Br)C5=NC6=CC=CC=C6N=C53

InChI

InChI=1S/C28H20BrN5O2/c1-16(18-8-4-3-5-9-18)25-17(2)32-34(28(25)36)24(35)15-33-23-13-12-19(29)14-20(23)26-27(33)31-22-11-7-6-10-21(22)30-26/h3-14H,15H2,1-2H3/b25-16-

InChIKey

BRLJSZHCYMQRGR-XYGWBWBKSA-N

Compound name

(4Z)-2-[2-(9-bromoindolo[3,2-b]quinoxalin-6-yl)acetyl]-5-methyl-4-(1-phenylethylidene)pyrazol-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]+	538.08728	224.3
[M+Na]+	560.06922	237.2
[M-H]-	536.07272	234.5
[M+NH4]+	555.11382	233.3
[M+K]+	576.04316	223.5
[M+H-H2O]+	520.07726	220.4
[M+HCOO]-	582.07820	236.9
[M+CH3COO]-	596.09385	233.6
[M+Na-2H]-	558.05467	223.4
[M]+	537.07945	246.3
[M]-	537.08055	246.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.08728

224.3

[M+Na]+

560.06922

237.2

[M-H]-

536.07272

234.5

[M+NH4]+

555.11382

233.3

[M+K]+

576.04316

223.5

[M+H-H2O]+

520.07726

220.4

[M+HCOO]-

582.07820

236.9

[M+CH3COO]-

596.09385

233.6

[M+Na-2H]-

558.05467

223.4

[M]+

537.07945

246.3

[M]-

537.08055

246.3

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

119457-30-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe