CID 483786

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

Structural Information

Molecular Formula
C14H10ClF3N2O2
SMILES
C1CC1C#C[C@]2(C3=C(C=CC(=C3O)Cl)NC(=O)N2)C(F)(F)F
InChI
InChI=1S/C14H10ClF3N2O2/c15-8-3-4-9-10(11(8)21)13(14(16,17)18,20-12(22)19-9)6-5-7-1-2-7/h3-4,7,21H,1-2H2,(H2,19,20,22)/t13-/m0/s1
InChIKey
XZORXPGCOYIQFL-ZDUSSCGKSA-N
Compound name
(4S)-6-chloro-4-(2-cyclopropylethynyl)-5-hydroxy-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.0383 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.04558 162.9
[M+Na]+ 353.02752 180.0
[M-H]- 329.03102 161.0
[M+NH4]+ 348.07212 172.2
[M+K]+ 369.00146 166.8
[M+H-H2O]+ 313.03556 152.1
[M+HCOO]- 375.03650 165.6
[M+CH3COO]- 389.05215 206.0
[M+Na-2H]- 351.01297 166.6
[M]+ 330.03775 155.7
[M]- 330.03885 155.7
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.