CID 478293

Bdbm2895

Structural Information

Molecular Formula
C14H9Cl2F3N2O
SMILES
C1CC1C#CC2(C3=C(C=CC(=C3Cl)Cl)NC(=O)N2)C(F)(F)F
InChI
InChI=1S/C14H9Cl2F3N2O/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
IGRGVFGQNLLJJK-UHFFFAOYSA-N
Compound name
5,6-dichloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.0044 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.01168 160.6
[M+Na]+ 370.99362 178.2
[M-H]- 346.99712 159.2
[M+NH4]+ 366.03822 170.3
[M+K]+ 386.96756 164.5
[M+H-H2O]+ 331.00166 149.9
[M+HCOO]- 393.00260 160.3
[M+CH3COO]- 407.01825 169.3
[M+Na-2H]- 368.97907 164.2
[M]+ 348.00385 154.6
[M]- 348.00495 154.6
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.