CID 474120

214287-88-4

Structural Information

Molecular Formula
C14H10ClF3N2O
SMILES
C1CC1C#C[C@]2(C3=C(C=CC(=C3)Cl)NC(=O)N2)C(F)(F)F
InChI
InChI=1S/C14H10ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H2,19,20,21)/t13-/m0/s1
InChIKey
JJWJSIAJLBEMEN-ZDUSSCGKSA-N
Compound name
(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

1543
Patents

314.04337 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.05065 160.5
[M+Na]+ 337.03259 177.3
[M-H]- 313.03609 159.4
[M+NH4]+ 332.07719 170.7
[M+K]+ 353.00653 164.3
[M+H-H2O]+ 297.04063 148.8
[M+HCOO]- 359.04157 164.3
[M+CH3COO]- 373.05722 169.3
[M+Na-2H]- 335.01804 164.9
[M]+ 314.04282 153.0
[M]- 314.04392 153.0
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