CID 11612883

869288-64-2

Structural Information

Molecular Formula
C22H20F3N5O3S
SMILES
CS(=O)(=O)C1=CC=CC(=C1)CNC2=NC(=NC=C2C(F)(F)F)NC3=CC4=C(C=C3)NC(=O)CC4
InChI
InChI=1S/C22H20F3N5O3S/c1-34(32,33)16-4-2-3-13(9-16)11-26-20-17(22(23,24)25)12-27-21(30-20)28-15-6-7-18-14(10-15)5-8-19(31)29-18/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,29,31)(H2,26,27,28,30)
InChIKey
HESLKTSGTIBHJU-UHFFFAOYSA-N
Compound name
6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

90
References

72
Patents

491.1239 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.13118 203.4
[M+Na]+ 514.11312 211.8
[M+NH4]+ 509.15772 205.6
[M+K]+ 530.08706 205.8
[M-H]- 490.11662 202.4
[M+Na-2H]- 512.09857 208.5
[M]+ 491.12335 204.3
[M]- 491.12445 204.3
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