PubChemLite - 5r2ksx4p44 (C18H14F4N6O)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC2=C(CN1C(=O)C3=C(C(=NC=C3)C(F)(F)F)[18F])N=CN2C4=NC=CC=N4

InChI

InChI=1S/C18H14F4N6O/c1-10-7-13-12(26-9-28(13)17-24-4-2-5-25-17)8-27(10)16(29)11-3-6-23-15(14(11)19)18(20,21)22/h2-6,9-10H,7-8H2,1H3/t10-/m0/s1/i19-1

InChIKey

SCOIVZGSRYMPAQ-AADSUZOKSA-N

Compound name

[3-(18F)fluoranyl-2-(trifluoromethyl)pyridin-4-yl]-[(6S)-6-methyl-1-pyrimidin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methanone

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]+	406.12633	197.3
[M+Na]+	428.10827	207.7
[M-H]-	404.11177	195.8
[M+NH4]+	423.15287	202.3
[M+K]+	444.08221	199.2
[M+H-H2O]+	388.11631	181.6
[M+HCOO]-	450.11725	204.1
[M+CH3COO]-	464.13290	203.7
[M+Na-2H]-	426.09372	196.7
[M]+	405.11850	192.1
[M]-	405.11960	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.12633

197.3

[M+Na]+

428.10827

207.7

[M-H]-

404.11177

195.8

[M+NH4]+

423.15287

202.3

[M+K]+

444.08221

199.2

[M+H-H2O]+

388.11631

181.6

[M+HCOO]-

450.11725

204.1

[M+CH3COO]-

464.13290

203.7

[M+Na-2H]-

426.09372

196.7

[M]+

405.11850

192.1

[M]-

405.11960

192.1

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

5r2ksx4p44

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe