PubChemLite - Nsc632009 (C22H26N6O3)

Structural Information

Molecular Formula

SMILES

C1C2CC3CC1CC(C2)(C3)NC(=O)/C(=N\NC(=O)C(=O)NN)/C(C#N)C4=CC=CC=C4

InChI

InChI=1S/C22H26N6O3/c23-12-17(16-4-2-1-3-5-16)18(27-28-21(31)20(30)26-24)19(29)25-22-9-13-6-14(10-22)8-15(7-13)11-22/h1-5,13-15,17H,6-11,24H2,(H,25,29)(H,26,30)(H,28,31)/b27-18-

InChIKey

UQHSDYKSAAWQDB-IMRQLAEWSA-N

Compound name

(2Z)-N-(1-adamantyl)-3-cyano-2-[(2-hydrazinyl-2-oxoacetyl)hydrazinylidene]-3-phenylpropanamide

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]+	423.21391	200.6
[M+Na]+	445.19585	200.5
[M-H]-	421.19935	197.2
[M+NH4]+	440.24045	213.5
[M+K]+	461.16979	193.4
[M+H-H2O]+	405.20389	188.1
[M+HCOO]-	467.20483	205.6
[M+CH3COO]-	481.22048	202.8
[M+Na-2H]-	443.18130	206.4
[M]+	422.20608	192.4
[M]-	422.20718	192.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.21391

200.6

[M+Na]+

445.19585

200.5

[M-H]-

421.19935

197.2

[M+NH4]+

440.24045

213.5

[M+K]+

461.16979

193.4

[M+H-H2O]+

405.20389

188.1

[M+HCOO]-

467.20483

205.6

[M+CH3COO]-

481.22048

202.8

[M+Na-2H]-

443.18130

206.4

[M]+

422.20608

192.4

[M]-

422.20718

192.4

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

Nsc632009

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe