CID 483785

(4s)-6-chloro-5-methoxy-4-[2-(3-pyridyl)ethynyl]-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

Structural Information

Molecular Formula
C17H11ClF3N3O2
SMILES
COC1=C(C=CC2=C1[C@@](NC(=O)N2)(C#CC3=CN=CC=C3)C(F)(F)F)Cl
InChI
InChI=1S/C17H11ClF3N3O2/c1-26-14-11(18)4-5-12-13(14)16(17(19,20)21,24-15(25)23-12)7-6-10-3-2-8-22-9-10/h2-5,8-9H,1H3,(H2,23,24,25)/t16-/m0/s1
InChIKey
XTIAUMZEWTUMKX-INIZCTEOSA-N
Compound name
(4S)-6-chloro-5-methoxy-4-(2-pyridin-3-ylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.0492 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.05648 182.5
[M+Na]+ 404.03842 194.6
[M-H]- 380.04192 177.3
[M+NH4]+ 399.08302 191.0
[M+K]+ 420.01236 183.4
[M+H-H2O]+ 364.04646 165.6
[M+HCOO]- 426.04740 182.7
[M+CH3COO]- 440.06305 188.2
[M+Na-2H]- 402.02387 184.7
[M]+ 381.04865 172.4
[M]- 381.04975 172.4
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

No patent data available for this compound.