PubChemLite - Tta-a8 (C22H21F3N4O2)

Structural Information

Molecular Formula

SMILES

CC1=NC=CN=C1C2=CC=C(C=C2)CC(=O)N[C@H](C)C3=NC=C(C=C3)OCC(F)(F)F

InChI

InChI=1S/C22H21F3N4O2/c1-14(19-8-7-18(12-28-19)31-13-22(23,24)25)29-20(30)11-16-3-5-17(6-4-16)21-15(2)26-9-10-27-21/h3-10,12,14H,11,13H2,1-2H3,(H,29,30)/t14-/m1/s1

InChIKey

OURCOVUGQRXRTE-CQSZACIVSA-N

Compound name

2-[4-(3-methylpyrazin-2-yl)phenyl]-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl]acetamide

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]+	431.16893	198.6
[M+Na]+	453.15087	208.6
[M+NH4]+	448.19547	201.2
[M+K]+	469.12481	203.1
[M-H]-	429.15437	197.8
[M+Na-2H]-	451.13632	204.9
[M]+	430.16110	199.4
[M]-	430.16220	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.16893

198.6

[M+Na]+

453.15087

208.6

[M+NH4]+

448.19547

201.2

[M+K]+

469.12481

203.1

[M-H]-

429.15437

197.8

[M+Na-2H]-

451.13632

204.9

[M]+

430.16110

199.4

[M]-

430.16220

199.4

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

Tta-a8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe