PubChemLite - Gsk2647544 (C24H18ClF3N4O3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CCOC2=NC=C(C(=O)N2)CC3=CN=CN=C3)OC4=CC(=C(C=C4)Cl)C(F)(F)F

InChI

InChI=1S/C24H18ClF3N4O3/c25-21-6-5-19(10-20(21)24(26,27)28)35-18-3-1-15(2-4-18)7-8-34-23-31-13-17(22(33)32-23)9-16-11-29-14-30-12-16/h1-6,10-14H,7-9H2,(H,31,32,33)

InChIKey

DRACNSAQZFZUKW-UHFFFAOYSA-N

Compound name

2-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]ethoxy]-5-(pyrimidin-5-ylmethyl)-1H-pyrimidin-6-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]+	503.10924	217.2
[M+Na]+	525.09118	226.6
[M-H]-	501.09468	219.3
[M+NH4]+	520.13578	217.7
[M+K]+	541.06512	216.4
[M+H-H2O]+	485.09922	200.4
[M+HCOO]-	547.10016	224.1
[M+CH3COO]-	561.11581	222.7
[M+Na-2H]-	523.07663	219.3
[M]+	502.10141	218.0
[M]-	502.10251	218.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.10924

217.2

[M+Na]+

525.09118

226.6

[M-H]-

501.09468

219.3

[M+NH4]+

520.13578

217.7

[M+K]+

541.06512

216.4

[M+H-H2O]+

485.09922

200.4

[M+HCOO]-

547.10016

224.1

[M+CH3COO]-

561.11581

222.7

[M+Na-2H]-

523.07663

219.3

[M]+

502.10141

218.0

[M]-

502.10251

218.0

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

Gsk2647544

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe