PubChemLite - 119457-18-0 (C28H20ClN5O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H20ClN5O2/c1-16(18-8-4-3-5-9-18)25-17(2)32-34(28(25)36)24(35)15-33-23-11-7-6-10-20(23)26-27(33)31-21-13-12-19(29)14-22(21)30-26/h3-14H,15H2,1-2H3/b25-16-

InChIKey

LUHIXKNTZURMEF-XYGWBWBKSA-N

Compound name

(4Z)-2-[2-(2-chloroindolo[2,3-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]+	494.13783	222.1
[M+Na]+	516.11977	234.1
[M-H]-	492.12327	229.7
[M+NH4]+	511.16437	229.4
[M+K]+	532.09371	224.1
[M+H-H2O]+	476.12781	209.5
[M+HCOO]-	538.12875	231.6
[M+CH3COO]-	552.14440	229.7
[M+Na-2H]-	514.10522	219.5
[M]+	493.13000	228.7
[M]-	493.13110	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.13783

222.1

[M+Na]+

516.11977

234.1

[M-H]-

492.12327

229.7

[M+NH4]+

511.16437

229.4

[M+K]+

532.09371

224.1

[M+H-H2O]+

476.12781

209.5

[M+HCOO]-

538.12875

231.6

[M+CH3COO]-

552.14440

229.7

[M+Na-2H]-

514.10522

219.5

[M]+

493.13000

228.7

[M]-

493.13110

228.7

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

119457-18-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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