PubChemLite - Nsc649824 (C20H17N5O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)N)NC(=O)/C(=N\NC(=O)N)/CC2=CC(=O)OC3=C2C=CC(=C3)O

InChI

InChI=1S/C20H17N5O6/c21-18(28)13-3-1-2-4-14(13)23-19(29)15(24-25-20(22)30)7-10-8-17(27)31-16-9-11(26)5-6-12(10)16/h1-6,8-9,26H,7H2,(H2,21,28)(H,23,29)(H3,22,25,30)/b24-15-

InChIKey

YRSWRKLYEFMCGQ-IWIPYMOSSA-N

Compound name

2-[[(2Z)-2-(carbamoylhydrazinylidene)-3-(7-hydroxy-2-oxochromen-4-yl)propanoyl]amino]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]+	424.12518	197.3
[M+Na]+	446.10712	201.2
[M-H]-	422.11062	204.8
[M+NH4]+	441.15172	204.0
[M+K]+	462.08106	200.6
[M+H-H2O]+	406.11516	187.0
[M+HCOO]-	468.11610	219.9
[M+CH3COO]-	482.13175	240.6
[M+Na-2H]-	444.09257	199.5
[M]+	423.11735	196.4
[M]-	423.11845	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.12518

197.3

[M+Na]+

446.10712

201.2

[M-H]-

422.11062

204.8

[M+NH4]+

441.15172

204.0

[M+K]+

462.08106

200.6

[M+H-H2O]+

406.11516

187.0

[M+HCOO]-

468.11610

219.9

[M+CH3COO]-

482.13175

240.6

[M+Na-2H]-

444.09257

199.5

[M]+

423.11735

196.4

[M]-

423.11845

196.4

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

Nsc649824

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe