PubChemLite - 85508-41-4 (C21H21ClN6O6)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])[N+](=O)[O-])OC)N(CC=C)CC=C

InChI

InChI=1S/C21H21ClN6O6/c1-5-7-26(8-6-2)18-11-16(23-13(3)29)17(12-20(18)34-4)24-25-21-15(22)9-14(27(30)31)10-19(21)28(32)33/h5-6,9-12H,1-2,7-8H2,3-4H3,(H,23,29)

InChIKey

DKEXINVRFGWAKP-UHFFFAOYSA-N

Compound name

N-[5-[bis(prop-2-enyl)amino]-2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]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]+	489.12840	218.2
[M+Na]+	511.11034	220.4
[M-H]-	487.11384	250.0
[M+NH4]+	506.15494	249.7
[M+K]+	527.08428	209.7
[M+H-H2O]+	471.11838	216.7
[M+HCOO]-	533.11932	256.1
[M+CH3COO]-	547.13497	242.7
[M+Na-2H]-	509.09579	221.4
[M]+	488.12057	221.4
[M]-	488.12167	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.12840

218.2

[M+Na]+

511.11034

220.4

[M-H]-

487.11384

250.0

[M+NH4]+

506.15494

249.7

[M+K]+

527.08428

209.7

[M+H-H2O]+

471.11838

216.7

[M+HCOO]-

533.11932

256.1

[M+CH3COO]-

547.13497

242.7

[M+Na-2H]-

509.09579

221.4

[M]+

488.12057

221.4

[M]-

488.12167

221.4

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

85508-41-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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