CID 477006

214287-66-8

Structural Information

Molecular Formula
C17H10ClF3N2O
SMILES
C1=CC=C(C=C1)C#CC2(C3=C(C=CC(=C3)Cl)NC(=O)N2)C(F)(F)F
InChI
InChI=1S/C17H10ClF3N2O/c18-12-6-7-14-13(10-12)16(17(19,20)21,23-15(24)22-14)9-8-11-4-2-1-3-5-11/h1-7,10H,(H2,22,23,24)
InChIKey
AUCQXBRRUPAGQY-UHFFFAOYSA-N
Compound name
6-chloro-4-(2-phenylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

350.04337 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.05065 178.4
[M+Na]+ 373.03259 190.6
[M-H]- 349.03609 174.5
[M+NH4]+ 368.07719 189.4
[M+K]+ 389.00653 178.1
[M+H-H2O]+ 333.04063 162.5
[M+HCOO]- 395.04157 179.9
[M+CH3COO]- 409.05722 184.8
[M+Na-2H]- 371.01804 181.0
[M]+ 350.04282 166.4
[M]- 350.04392 166.4
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