PubChemLite - O-((3-morpholyl-1) 2-methylpropyl-1) ((5-ethylthiazolyl-2) (m-trifluoromethoxyphenyl))cetoxime (C21H26F3N3O3S)

Structural Information

Molecular Formula

SMILES

CCC1=CN=C(S1)/C(=N\OCC(C)CN2CCOCC2)/C3=CC(=CC=C3)OC(F)(F)F

InChI

InChI=1S/C21H26F3N3O3S/c1-3-18-12-25-20(31-18)19(16-5-4-6-17(11-16)30-21(22,23)24)26-29-14-15(2)13-27-7-9-28-10-8-27/h4-6,11-12,15H,3,7-10,13-14H2,1-2H3/b26-19-

InChIKey

SGZACASBMNGUKA-XHPQRKPJSA-N

Compound name

(Z)-1-(5-ethyl-1,3-thiazol-2-yl)-N-(2-methyl-3-morpholin-4-ylpropoxy)-1-[3-(trifluoromethoxy)phenyl]methanimine

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]+	458.17198	205.9
[M+Na]+	480.15392	209.4
[M-H]-	456.15742	209.8
[M+NH4]+	475.19852	212.5
[M+K]+	496.12786	206.2
[M+H-H2O]+	440.16196	193.4
[M+HCOO]-	502.16290	214.1
[M+CH3COO]-	516.17855	232.1
[M+Na-2H]-	478.13937	202.4
[M]+	457.16415	205.8
[M]-	457.16525	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.17198

205.9

[M+Na]+

480.15392

209.4

[M-H]-

456.15742

209.8

[M+NH4]+

475.19852

212.5

[M+K]+

496.12786

206.2

[M+H-H2O]+

440.16196

193.4

[M+HCOO]-

502.16290

214.1

[M+CH3COO]-

516.17855

232.1

[M+Na-2H]-

478.13937

202.4

[M]+

457.16415

205.8

[M]-

457.16525

205.8

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

O-((3-morpholyl-1) 2-methylpropyl-1) ((5-ethylthiazolyl-2) (m-trifluoromethoxyphenyl))cetoxime

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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