PubChemLite - 2-(1-adamantoylamino)-5-methyl-benzoic acid, thiophen-2-ylmethylene-hydrazide (C24H27N3O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)NC(=O)C23CC4CC(C2)CC(C4)C3)C(=O)N/N=C/C5=CC=CS5

InChI

InChI=1S/C24H27N3O2S/c1-15-4-5-21(20(7-15)22(28)27-25-14-19-3-2-6-30-19)26-23(29)24-11-16-8-17(12-24)10-18(9-16)13-24/h2-7,14,16-18H,8-13H2,1H3,(H,26,29)(H,27,28)/b25-14+

InChIKey

SSKKYMFZXDCBND-AFUMVMLFSA-N

Compound name

N-[4-methyl-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]+	422.18968	186.7
[M+Na]+	444.17162	185.9
[M-H]-	420.17512	187.5
[M+NH4]+	439.21622	205.1
[M+K]+	460.14556	182.2
[M+H-H2O]+	404.17966	179.3
[M+HCOO]-	466.18060	192.3
[M+CH3COO]-	480.19625	192.4
[M+Na-2H]-	442.15707	194.3
[M]+	421.18185	189.3
[M]-	421.18295	189.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.18968

186.7

[M+Na]+

444.17162

185.9

[M-H]-

420.17512

187.5

[M+NH4]+

439.21622

205.1

[M+K]+

460.14556

182.2

[M+H-H2O]+

404.17966

179.3

[M+HCOO]-

466.18060

192.3

[M+CH3COO]-

480.19625

192.4

[M+Na-2H]-

442.15707

194.3

[M]+

421.18185

189.3

[M]-

421.18295

189.3

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-methyl-benzoic acid, thiophen-2-ylmethylene-hydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe