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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.