PubChemLite - [2-[(e)-[[2-(1-adamantyl)acetyl]hydrazono]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate (C26H27F3N2O4S)

Structural Information

Molecular Formula

SMILES

C1C2CC3CC1CC(C2)(C3)CC(=O)N/N=C/C4=CC=CC=C4OS(=O)(=O)C5=CC=C(C=C5)C(F)(F)F

InChI

InChI=1S/C26H27F3N2O4S/c27-26(28,29)21-5-7-22(8-6-21)36(33,34)35-23-4-2-1-3-20(23)16-30-31-24(32)15-25-12-17-9-18(13-25)11-19(10-17)14-25/h1-8,16-19H,9-15H2,(H,31,32)/b30-16+

InChIKey

IASUHSASQVNJLU-OKCVXOCRSA-N

Compound name

[2-[(E)-[[2-(1-adamantyl)acetyl]hydrazinylidene]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate

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]+	521.17165	214.9
[M+Na]+	543.15359	214.3
[M-H]-	519.15709	211.0
[M+NH4]+	538.19819	227.1
[M+K]+	559.12753	210.7
[M+H-H2O]+	503.16163	203.4
[M+HCOO]-	565.16257	213.0
[M+CH3COO]-	579.17822	217.4
[M+Na-2H]-	541.13904	225.5
[M]+	520.16382	216.4
[M]-	520.16492	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.17165

214.9

[M+Na]+

543.15359

214.3

[M-H]-

519.15709

211.0

[M+NH4]+

538.19819

227.1

[M+K]+

559.12753

210.7

[M+H-H2O]+

503.16163

203.4

[M+HCOO]-

565.16257

213.0

[M+CH3COO]-

579.17822

217.4

[M+Na-2H]-

541.13904

225.5

[M]+

520.16382

216.4

[M]-

520.16492

216.4

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

[2-[(e)-[[2-(1-adamantyl)acetyl]hydrazono]methyl]phenyl] 4-(trifluoromethyl)benzenesulfonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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