CID 31157

Triflubazam

Structural Information

Molecular Formula
C17H13F3N2O2
SMILES
CN1C(=O)CC(=O)N(C2=C1C=CC(=C2)C(F)(F)F)C3=CC=CC=C3
InChI
InChI=1S/C17H13F3N2O2/c1-21-13-8-7-11(17(18,19)20)9-14(13)22(16(24)10-15(21)23)12-5-3-2-4-6-12/h2-9H,10H2,1H3
InChIKey
DMNPCIKBNDKNTO-UHFFFAOYSA-N
Compound name
1-methyl-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

274
Patents

334.09293 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.100206 169.4
[M+Na]+ 357.082148 178.6
[M-H]- 333.085654 172.4
[M+NH4]+ 352.126753 181.2
[M+K]+ 373.056088 177.6
[M+H-H2O]+ 317.090190 159.0
[M+HCOO]- 379.091131 182.8
[M+CH3COO]- 393.106781 210.9
[M+Na-2H]- 355.067596 172.5
[M]+ 334.09238142 163.3
[M]- 334.09347858 163.3
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