PubChemLite - Nsc659608 (C22H20BrClN5O5P)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)NC(=O)CC(=O)NNC(C2=C(C=CC(=C2)N=NC3=CC=C(C=C3)Br)O)P(O)O)Cl

InChI

InChI=1S/C22H20BrClN5O5P/c23-13-5-7-14(8-6-13)26-27-15-9-10-19(30)16(11-15)22(35(33)34)29-28-21(32)12-20(31)25-18-4-2-1-3-17(18)24/h1-11,22,29-30,33-34H,12H2,(H,25,31)(H,28,32)

InChIKey

DPFMORBISMCQJC-UHFFFAOYSA-N

Compound name

[[5-[(4-bromophenyl)diazenyl]-2-hydroxyphenyl]-[2-[3-(2-chloroanilino)-3-oxopropanoyl]hydrazinyl]methyl]phosphonous acid

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]+	580.01468	222.2
[M+Na]+	601.99662	225.4
[M-H]-	578.00012	230.5
[M+NH4]+	597.04122	227.6
[M+K]+	617.97056	213.9
[M+H-H2O]+	562.00466	214.1
[M+HCOO]-	624.00560	242.7
[M+CH3COO]-	638.02125	256.2
[M+Na-2H]-	599.98207	220.0
[M]+	579.00685	240.3
[M]-	579.00795	240.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.01468

222.2

[M+Na]+

601.99662

225.4

[M-H]-

578.00012

230.5

[M+NH4]+

597.04122

227.6

[M+K]+

617.97056

213.9

[M+H-H2O]+

562.00466

214.1

[M+HCOO]-

624.00560

242.7

[M+CH3COO]-

638.02125

256.2

[M+Na-2H]-

599.98207

220.0

[M]+

579.00685

240.3

[M]-

579.00795

240.3

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

Nsc659608

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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