PubChemLite - 2-(1-adamantoylamino)-5-chloro-benzoic acid, (5-methyl-furan-2-ylmethylene)-hydrazide (C24H26ClN3O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(O1)/C=N/NC(=O)C2=C(C=CC(=C2)Cl)NC(=O)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C24H26ClN3O3/c1-14-2-4-19(31-14)13-26-28-22(29)20-9-18(25)3-5-21(20)27-23(30)24-10-15-6-16(11-24)8-17(7-15)12-24/h2-5,9,13,15-17H,6-8,10-12H2,1H3,(H,27,30)(H,28,29)/b26-13+

InChIKey

RSTXOQRESNCDDD-LGJNPRDNSA-N

Compound name

N-[4-chloro-2-[[(E)-(5-methylfuran-2-yl)methylideneamino]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]+	440.17354	195.6
[M+Na]+	462.15548	196.7
[M-H]-	438.15898	198.1
[M+NH4]+	457.20008	212.7
[M+K]+	478.12942	193.0
[M+H-H2O]+	422.16352	187.8
[M+HCOO]-	484.16446	200.8
[M+CH3COO]-	498.18011	201.7
[M+Na-2H]-	460.14093	201.8
[M]+	439.16571	199.7
[M]-	439.16681	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.17354

195.6

[M+Na]+

462.15548

196.7

[M-H]-

438.15898

198.1

[M+NH4]+

457.20008

212.7

[M+K]+

478.12942

193.0

[M+H-H2O]+

422.16352

187.8

[M+HCOO]-

484.16446

200.8

[M+CH3COO]-

498.18011

201.7

[M+Na-2H]-

460.14093

201.8

[M]+

439.16571

199.7

[M]-

439.16681

199.7

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, (5-methyl-furan-2-ylmethylene)-hydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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