CID 63711

Chi 39

Structural Information

Molecular Formula
C16H11F3N2O
SMILES
CC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C16H11F3N2O/c1-10-20-14-8-3-2-7-13(14)15(22)21(10)12-6-4-5-11(9-12)16(17,18)19/h2-9H,1H3
InChIKey
YNDPTKFEXLQGTM-UHFFFAOYSA-N
Compound name
2-methyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

18
Patents

304.08234 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.08962 168.2
[M+Na]+ 327.07156 180.0
[M-H]- 303.07506 170.1
[M+NH4]+ 322.11616 181.8
[M+K]+ 343.04550 173.3
[M+H-H2O]+ 287.07960 156.5
[M+HCOO]- 349.08054 184.3
[M+CH3COO]- 363.09619 204.8
[M+Na-2H]- 325.05701 174.1
[M]+ 304.08179 166.1
[M]- 304.08289 166.1
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