PubChemLite - Nsc630354 (C23H28ClN4O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)Cl)NC(=O)CC/C(=N\NC(=O)C[N+]2=CC=CC=C2)/CC(=O)C(C)C

InChI

InChI=1S/C23H27ClN4O3/c1-16(2)21(29)14-19(26-27-23(31)15-28-11-5-4-6-12-28)8-10-22(30)25-20-9-7-18(24)13-17(20)3/h4-7,9,11-13,16H,8,10,14-15H2,1-3H3,(H-,25,27,30,31)/p+1/b26-19+

InChIKey

ANJDDZZWKWFPOO-LGUFXXKBSA-O

Compound name

(4E)-N-(4-chloro-2-methylphenyl)-7-methyl-6-oxo-4-[(2-pyridin-1-ium-1-ylacetyl)hydrazinylidene]octanamide

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]+	444.19228	209.3
[M+Na]+	466.17422	211.4
[M-H]-	442.17772	215.0
[M+NH4]+	461.21882	216.7
[M+K]+	482.14816	201.4
[M+H-H2O]+	426.18226	202.3
[M+HCOO]-	488.18320	225.4
[M+CH3COO]-	502.19885	232.3
[M+Na-2H]-	464.15967	209.4
[M]+	443.18445	211.7
[M]-	443.18555	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.19228

209.3

[M+Na]+

466.17422

211.4

[M-H]-

442.17772

215.0

[M+NH4]+

461.21882

216.7

[M+K]+

482.14816

201.4

[M+H-H2O]+

426.18226

202.3

[M+HCOO]-

488.18320

225.4

[M+CH3COO]-

502.19885

232.3

[M+Na-2H]-

464.15967

209.4

[M]+

443.18445

211.7

[M]-

443.18555

211.7

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

Nsc630354

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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