PubChemLite - 67846-62-2 (C20H23ClN6O7)

Structural Information

Molecular Formula

SMILES

CCC(=O)NC1=CC(=C(C=C1N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])[N+](=O)[O-])OCCOC)NCC

InChI

InChI=1S/C20H23ClN6O7/c1-4-19(28)23-14-10-16(22-5-2)18(34-7-6-33-3)11-15(14)24-25-20-13(21)8-12(26(29)30)9-17(20)27(31)32/h8-11,22H,4-7H2,1-3H3,(H,23,28)

InChIKey

TTXGBEVCKFDELR-UHFFFAOYSA-N

Compound name

N-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-(ethylamino)-4-(2-methoxyethoxy)phenyl]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]+	495.13896	215.8
[M+Na]+	517.12090	217.4
[M-H]-	493.12440	253.4
[M+NH4]+	512.16550	251.8
[M+K]+	533.09484	207.5
[M+H-H2O]+	477.12894	214.2
[M+HCOO]-	539.12988	261.2
[M+CH3COO]-	553.14553	241.0
[M+Na-2H]-	515.10635	220.9
[M]+	494.13113	220.1
[M]-	494.13223	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.13896

215.8

[M+Na]+

517.12090

217.4

[M-H]-

493.12440

253.4

[M+NH4]+

512.16550

251.8

[M+K]+

533.09484

207.5

[M+H-H2O]+

477.12894

214.2

[M+HCOO]-

539.12988

261.2

[M+CH3COO]-

553.14553

241.0

[M+Na-2H]-

515.10635

220.9

[M]+

494.13113

220.1

[M]-

494.13223

220.1

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

67846-62-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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