CID 483783

(4s)-6-chloro-4-(2-cyclopropylethynyl)-5-methoxy-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

Structural Information

Molecular Formula
C15H12ClF3N2O2
SMILES
COC1=C(C=CC2=C1[C@@](NC(=O)N2)(C#CC3CC3)C(F)(F)F)Cl
InChI
InChI=1S/C15H12ClF3N2O2/c1-23-12-9(16)4-5-10-11(12)14(15(17,18)19,21-13(22)20-10)7-6-8-2-3-8/h4-5,8H,2-3H2,1H3,(H2,20,21,22)/t14-/m0/s1
InChIKey
OQFZGAUGFPRBFJ-AWEZNQCLSA-N
Compound name
(4S)-6-chloro-4-(2-cyclopropylethynyl)-5-methoxy-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.05392 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.06120 166.6
[M+Na]+ 367.04314 183.6
[M-H]- 343.04664 165.6
[M+NH4]+ 362.08774 175.9
[M+K]+ 383.01708 170.9
[M+H-H2O]+ 327.05118 155.1
[M+HCOO]- 389.05212 170.2
[M+CH3COO]- 403.06777 210.5
[M+Na-2H]- 365.02859 170.1
[M]+ 344.05337 161.1
[M]- 344.05447 161.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.