CID 23651142

Gsk 932121

Structural Information

Molecular Formula
C20H15ClF3NO4
SMILES
CC1=C(C(=O)C(=C(N1)CO)C2=CC=C(C=C2)OC3=CC=C(C=C3)OC(F)(F)F)Cl
InChI
InChI=1S/C20H15ClF3NO4/c1-11-18(21)19(27)17(16(10-26)25-11)12-2-4-13(5-3-12)28-14-6-8-15(9-7-14)29-20(22,23)24/h2-9,26H,10H2,1H3,(H,25,27)
InChIKey
QGQFNQWZHHSZIC-UHFFFAOYSA-N
Compound name
5-chloro-2-(hydroxymethyl)-6-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-pyridin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

27
Patents

425.06418 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.07146 193.7
[M+Na]+ 448.05340 204.6
[M-H]- 424.05690 196.6
[M+NH4]+ 443.09800 202.1
[M+K]+ 464.02734 196.8
[M+H-H2O]+ 408.06144 182.3
[M+HCOO]- 470.06238 204.4
[M+CH3COO]- 484.07803 220.0
[M+Na-2H]- 446.03885 194.5
[M]+ 425.06363 195.0
[M]- 425.06473 195.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe