CID 63522

4(3h)-quinazolinone, 6-amino-2-fluoromethyl-3-(alpha,alpha,alpha-trifluoro-o-tolyl)-

Structural Information

Molecular Formula
C16H11F4N3O
SMILES
C1=CC=C(C(=C1)C(F)(F)F)N2C(=NC3=C(C2=O)C=C(C=C3)N)CF
InChI
InChI=1S/C16H11F4N3O/c17-8-14-22-12-6-5-9(21)7-10(12)15(24)23(14)13-4-2-1-3-11(13)16(18,19)20/h1-7H,8,21H2
InChIKey
PZYWPLWYRPOKGM-UHFFFAOYSA-N
Compound name
6-amino-2-(fluoromethyl)-3-[2-(trifluoromethyl)phenyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.08383 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.09111 176.4
[M+Na]+ 360.07305 188.3
[M-H]- 336.07655 176.8
[M+NH4]+ 355.11765 188.3
[M+K]+ 376.04699 180.8
[M+H-H2O]+ 320.08109 163.7
[M+HCOO]- 382.08203 191.8
[M+CH3COO]- 396.09768 213.2
[M+Na-2H]- 358.05850 180.4
[M]+ 337.08328 172.0
[M]- 337.08438 172.0
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.