PubChemLite - Nsc632016 (C23H23BrN4O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC(=O)CCC/C(=N\NC(=O)CC#N)/CC(=O)C2=CC=C(C=C2)Br

InChI

InChI=1S/C23H23BrN4O3/c1-16-5-11-19(12-6-16)26-22(30)4-2-3-20(27-28-23(31)13-14-25)15-21(29)17-7-9-18(24)10-8-17/h5-12H,2-4,13,15H2,1H3,(H,26,30)(H,28,31)/b27-20+

InChIKey

UFNKZEKYGDRGSG-NHFJDJAPSA-N

Compound name

(5E)-7-(4-bromophenyl)-5-[(2-cyanoacetyl)hydrazinylidene]-N-(4-methylphenyl)-7-oxoheptanamide

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]+	483.10262	210.8
[M+Na]+	505.08456	217.3
[M-H]-	481.08806	216.1
[M+NH4]+	500.12916	219.4
[M+K]+	521.05850	204.2
[M+H-H2O]+	465.09260	198.7
[M+HCOO]-	527.09354	228.9
[M+CH3COO]-	541.10919	246.4
[M+Na-2H]-	503.07001	209.3
[M]+	482.09479	222.3
[M]-	482.09589	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.10262

210.8

[M+Na]+

505.08456

217.3

[M-H]-

481.08806

216.1

[M+NH4]+

500.12916

219.4

[M+K]+

521.05850

204.2

[M+H-H2O]+

465.09260

198.7

[M+HCOO]-

527.09354

228.9

[M+CH3COO]-

541.10919

246.4

[M+Na-2H]-

503.07001

209.3

[M]+

482.09479

222.3

[M]-

482.09589

222.3

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

Nsc632016

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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