PubChemLite - Brn 5662503 (C25H21ClN6O)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC=C(C=C1)/C=N/NC(=O)CN2C3=CC=CC=C3C4=NC5=C(C=CC(=C5)Cl)N=C42

InChI

InChI=1S/C25H21ClN6O/c1-31(2)18-10-7-16(8-11-18)14-27-30-23(33)15-32-22-6-4-3-5-19(22)24-25(32)29-20-12-9-17(26)13-21(20)28-24/h3-14H,15H2,1-2H3,(H,30,33)/b27-14+

InChIKey

VAQUDEAPTVFXET-MZJWZYIUSA-N

Compound name

2-(2-chloroindolo[2,3-b]quinoxalin-6-yl)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]acetamide

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]+	457.15383	209.4
[M+Na]+	479.13577	219.7
[M-H]-	455.13927	218.0
[M+NH4]+	474.18037	219.9
[M+K]+	495.10971	212.0
[M+H-H2O]+	439.14381	197.3
[M+HCOO]-	501.14475	228.1
[M+CH3COO]-	515.16040	218.7
[M+Na-2H]-	477.12122	216.1
[M]+	456.14600	217.9
[M]-	456.14710	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.15383

209.4

[M+Na]+

479.13577

219.7

[M-H]-

455.13927

218.0

[M+NH4]+

474.18037

219.9

[M+K]+

495.10971

212.0

[M+H-H2O]+

439.14381

197.3

[M+HCOO]-

501.14475

228.1

[M+CH3COO]-

515.16040

218.7

[M+Na-2H]-

477.12122

216.1

[M]+

456.14600

217.9

[M]-

456.14710

217.9

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

Brn 5662503

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe