CID 37598

36985-35-0

Structural Information

Molecular Formula
C16H12F3N3O
SMILES
C1C(=NC2=C(C=C(C=C2)C(F)(F)F)N(C1=O)C3=CC=CC=C3)N
InChI
InChI=1S/C16H12F3N3O/c17-16(18,19)10-6-7-12-13(8-10)22(11-4-2-1-3-5-11)15(23)9-14(20)21-12/h1-8H,9H2,(H2,20,21)
InChIKey
VRAXKPZRHYDZFB-UHFFFAOYSA-N
Compound name
4-amino-1-phenyl-8-(trifluoromethyl)-3H-1,5-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.09326 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.10054 166.9
[M+Na]+ 342.08248 175.9
[M-H]- 318.08598 169.6
[M+NH4]+ 337.12708 178.8
[M+K]+ 358.05642 174.7
[M+H-H2O]+ 302.09052 156.3
[M+HCOO]- 364.09146 182.2
[M+CH3COO]- 378.10711 176.8
[M+Na-2H]- 340.06793 171.7
[M]+ 319.09271 159.5
[M]- 319.09381 159.5
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.