PubChemLite - L-741671 (C23H22F6N4O2)

Structural Information

Molecular Formula

SMILES

C1C[C@@H]([C@@H](N(C1)CC2=NNC(=O)N2)C3=CC=CC=C3)OCC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C23H22F6N4O2/c24-22(25,26)16-9-14(10-17(11-16)23(27,28)29)13-35-18-7-4-8-33(12-19-30-21(34)32-31-19)20(18)15-5-2-1-3-6-15/h1-3,5-6,9-11,18,20H,4,7-8,12-13H2,(H2,30,31,32,34)/t18-,20-/m0/s1

InChIKey

ZUWHBRRBKKTMQO-ICSRJNTNSA-N

Compound name

3-[[(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

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]+	501.17198	205.4
[M+Na]+	523.15392	209.9
[M+NH4]+	518.19852	205.0
[M+K]+	539.12786	207.3
[M-H]-	499.15742	200.2
[M+Na-2H]-	521.13937	206.5
[M]+	500.16415	203.9
[M]-	500.16525	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.17198

205.4

[M+Na]+

523.15392

209.9

[M+NH4]+

518.19852

205.0

[M+K]+

539.12786

207.3

[M-H]-

499.15742

200.2

[M+Na-2H]-

521.13937

206.5

[M]+

500.16415

203.9

[M]-

500.16525

203.9

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

L-741671

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe