PubChemLite - Nsc260594 (C29H24N6O3)

Structural Information

Molecular Formula

SMILES

CN1C=CC(=NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)N=C4C=CN(C5=C4C=C(C=C5)[N+](=O)[O-])C)C=C1

InChI

InChI=1S/C29H24N6O3/c1-33-16-13-24(14-17-33)30-21-7-9-23(10-8-21)32-29(36)20-3-5-22(6-4-20)31-27-15-18-34(2)28-12-11-25(35(37)38)19-26(27)28/h3-19H,1-2H3,(H,32,36)

InChIKey

SDVVSJQTYKFAFR-UHFFFAOYSA-N

Compound name

4-[(1-methyl-6-nitroquinolin-4-ylidene)amino]-N-[4-[(1-methylpyridin-4-ylidene)amino]phenyl]benzamide

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]+	505.19826	221.9
[M+Na]+	527.18020	225.9
[M-H]-	503.18370	234.6
[M+NH4]+	522.22480	224.5
[M+K]+	543.15414	215.0
[M+H-H2O]+	487.18824	210.6
[M+HCOO]-	549.18918	245.5
[M+CH3COO]-	563.20483	248.3
[M+Na-2H]-	525.16565	229.3
[M]+	504.19043	220.4
[M]-	504.19153	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.19826

221.9

[M+Na]+

527.18020

225.9

[M-H]-

503.18370

234.6

[M+NH4]+

522.22480

224.5

[M+K]+

543.15414

215.0

[M+H-H2O]+

487.18824

210.6

[M+HCOO]-

549.18918

245.5

[M+CH3COO]-

563.20483

248.3

[M+Na-2H]-

525.16565

229.3

[M]+

504.19043

220.4

[M]-

504.19153

220.4

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

Nsc260594

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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