PubChemLite - Nsc649808 (C26H24N7O5)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)NC(=O)/C(=N\NC(=O)C[N+]2=CC=CC=C2)/CC3=NC4=C(C=C(C=C4)[N+](=O)[O-])NC3=O)C

InChI

InChI=1S/C26H23N7O5/c1-16-6-8-19(17(2)12-16)28-26(36)23(30-31-24(34)15-32-10-4-3-5-11-32)14-22-25(35)29-21-13-18(33(37)38)7-9-20(21)27-22/h3-13H,14-15H2,1-2H3,(H2-,28,29,31,34,35,36)/p+1

InChIKey

QYDXEWQPEACWCE-UHFFFAOYSA-O

Compound name

(2Z)-N-(2,4-dimethylphenyl)-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]propanamide

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]+	515.19118	218.3
[M+Na]+	537.17312	219.4
[M-H]-	513.17662	224.7
[M+NH4]+	532.21772	217.6
[M+K]+	553.14706	204.5
[M+H-H2O]+	497.18116	211.6
[M+HCOO]-	559.18210	236.1
[M+CH3COO]-	573.19775	237.5
[M+Na-2H]-	535.15857	227.2
[M]+	514.18335	214.6
[M]-	514.18445	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.19118

218.3

[M+Na]+

537.17312

219.4

[M-H]-

513.17662

224.7

[M+NH4]+

532.21772

217.6

[M+K]+

553.14706

204.5

[M+H-H2O]+

497.18116

211.6

[M+HCOO]-

559.18210

236.1

[M+CH3COO]-

573.19775

237.5

[M+Na-2H]-

535.15857

227.2

[M]+

514.18335

214.6

[M]-

514.18445

214.6

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

Nsc649808

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe