PubChemLite - Fr194738 (C27H37NO2S)

Structural Information

Molecular Formula

SMILES

CCN(C/C=C/C#CC(C)(C)C)CC1=CC(=CC=C1)OCC(C)(C)OCC2=CSC=C2

InChI

InChI=1S/C27H37NO2S/c1-7-28(16-10-8-9-15-26(2,3)4)19-23-12-11-13-25(18-23)29-22-27(5,6)30-20-24-14-17-31-21-24/h8,10-14,17-18,21H,7,16,19-20,22H2,1-6H3/b10-8+

InChIKey

FQZFIVOMFHKBCE-CSKARUKUSA-N

Compound name

(E)-N-ethyl-6,6-dimethyl-N-[[3-[2-methyl-2-(thiophen-3-ylmethoxy)propoxy]phenyl]methyl]hept-2-en-4-yn-1-amine

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]+	440.26178	223.4
[M+Na]+	462.24372	229.3
[M-H]-	438.24722	228.1
[M+NH4]+	457.28832	234.2
[M+K]+	478.21766	222.8
[M+H-H2O]+	422.25176	209.0
[M+HCOO]-	484.25270	232.9
[M+CH3COO]-	498.26835	236.3
[M+Na-2H]-	460.22917	219.2
[M]+	439.25395	224.8
[M]-	439.25505	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.26178

223.4

[M+Na]+

462.24372

229.3

[M-H]-

438.24722

228.1

[M+NH4]+

457.28832

234.2

[M+K]+

478.21766

222.8

[M+H-H2O]+

422.25176

209.0

[M+HCOO]-

484.25270

232.9

[M+CH3COO]-

498.26835

236.3

[M+Na-2H]-

460.22917

219.2

[M]+

439.25395

224.8

[M]-

439.25505

224.8

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

Fr194738

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe