1418144-67-8 (C25H30F3NO2)

Structural Information

Molecular Formula

SMILES

CCC1=C(C=CC(=C1)/C(=N\OCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)/C)CO

InChI

InChI=1S/C25H30F3NO2/c1-3-19-14-21(10-11-22(19)15-30)17(2)29-31-16-18-9-12-23(20-7-5-4-6-8-20)24(13-18)25(26,27)28/h9-14,20,30H,3-8,15-16H2,1-2H3/b29-17-

InChIKey

XKEXBFZQUALQFX-RHANQZHGSA-N

Compound name

[4-[(Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol

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]+	434.230146	206.9
[M+Na]+	456.212088	210.2
[M-H]-	432.215594	211.0
[M+NH4]+	451.256693	215.7
[M+K]+	472.186028	204.1
[M+H-H2O]+	416.220130	194.3
[M+HCOO]-	478.221071	220.1
[M+CH3COO]-	492.236721	232.6
[M+Na-2H]-	454.197536	203.8
[M]+	433.22232142	201.1
[M]-	433.22341858	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.230146

206.9

[M+Na]+

456.212088

210.2

[M-H]-

432.215594

211.0

[M+NH4]+

451.256693

215.7

[M+K]+

472.186028

204.1

[M+H-H2O]+

416.220130

194.3

[M+HCOO]-

478.221071

220.1

[M+CH3COO]-

492.236721

232.6

[M+Na-2H]-

454.197536

203.8

[M]+

433.22232142

201.1

[M]-

433.22341858

201.1

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

1418144-67-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe