CID 478287

Bdbm2884

Structural Information

Molecular Formula
C14H9ClF4N2O
SMILES
C1CC1C#CC2(C3=C(C=CC(=C3F)Cl)NC(=O)N2)C(F)(F)F
InChI
InChI=1S/C14H9ClF4N2O/c15-8-3-4-9-10(11(8)16)13(14(17,18)19,21-12(22)20-9)6-5-7-1-2-7/h3-4,7H,1-2H2,(H2,20,21,22)
InChIKey
ZEYNUKRJRKEXAK-UHFFFAOYSA-N
Compound name
6-chloro-4-(2-cyclopropylethynyl)-5-fluoro-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

332.03397 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.04125 159.8
[M+Na]+ 355.02319 177.3
[M-H]- 331.02669 157.8
[M+NH4]+ 350.06779 169.5
[M+K]+ 370.99713 164.0
[M+H-H2O]+ 315.03123 147.7
[M+HCOO]- 377.03217 162.8
[M+CH3COO]- 391.04782 168.5
[M+Na-2H]- 353.00864 163.4
[M]+ 332.03342 151.7
[M]- 332.03452 151.7
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