PubChemLite - 2-(1-adamantoylamino)-5-chloro-benzoic acid, thiophen-2-ylmethylene-hydrazide (C23H24ClN3O2S)

Structural Information

Molecular Formula

SMILES

C1C2CC3CC1CC(C2)(C3)C(=O)NC4=C(C=C(C=C4)Cl)C(=O)N/N=C/C5=CC=CS5

InChI

InChI=1S/C23H24ClN3O2S/c24-17-3-4-20(19(9-17)21(28)27-25-13-18-2-1-5-30-18)26-22(29)23-10-14-6-15(11-23)8-16(7-14)12-23/h1-5,9,13-16H,6-8,10-12H2,(H,26,29)(H,27,28)/b25-13+

InChIKey

QKVQRGWNNMDXEX-DHRITJCHSA-N

Compound name

N-[4-chloro-2-[[(E)-thiophen-2-ylmethylideneamino]carbamoyl]phenyl]adamantane-1-carboxamide

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]+	442.13506	190.8
[M+Na]+	464.11700	191.4
[M-H]-	440.12050	191.9
[M+NH4]+	459.16160	209.4
[M+K]+	480.09094	186.8
[M+H-H2O]+	424.12504	184.7
[M+HCOO]-	486.12598	192.7
[M+CH3COO]-	500.14163	196.6
[M+Na-2H]-	462.10245	198.4
[M]+	441.12723	195.6
[M]-	441.12833	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.13506

190.8

[M+Na]+

464.11700

191.4

[M-H]-

440.12050

191.9

[M+NH4]+

459.16160

209.4

[M+K]+

480.09094

186.8

[M+H-H2O]+

424.12504

184.7

[M+HCOO]-

486.12598

192.7

[M+CH3COO]-

500.14163

196.6

[M+Na-2H]-

462.10245

198.4

[M]+

441.12723

195.6

[M]-

441.12833

195.6

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

2-(1-adamantoylamino)-5-chloro-benzoic acid, thiophen-2-ylmethylene-hydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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