CID 478290

6-methoxy-4-(2-phenylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one

Structural Information

Molecular Formula
C18H13F3N2O2
SMILES
COC1=CC2=C(C=C1)NC(=O)NC2(C#CC3=CC=CC=C3)C(F)(F)F
InChI
InChI=1S/C18H13F3N2O2/c1-25-13-7-8-15-14(11-13)17(18(19,20)21,23-16(24)22-15)10-9-12-5-3-2-4-6-12/h2-8,11H,1H3,(H2,22,23,24)
InChIKey
SZTJYDIUXMQWOG-UHFFFAOYSA-N
Compound name
6-methoxy-4-(2-phenylethynyl)-4-(trifluoromethyl)-1,3-dihydroquinazolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

346.09293 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.10021 181.5
[M+Na]+ 369.08215 192.2
[M-H]- 345.08565 177.5
[M+NH4]+ 364.12675 191.7
[M+K]+ 385.05609 181.7
[M+H-H2O]+ 329.09019 164.8
[M+HCOO]- 391.09113 186.8
[M+CH3COO]- 405.10678 209.7
[M+Na-2H]- 367.06760 183.9
[M]+ 346.09238 169.0
[M]- 346.09348 169.0
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