CID 453296

133626-86-5

Structural Information

Molecular Formula
C16H13BrF3N3O
SMILES
CCN1C2=C(C(=CC(=C2)C(F)(F)F)Br)N(C(=O)C3=C1N=CC=C3)C
InChI
InChI=1S/C16H13BrF3N3O/c1-3-23-12-8-9(16(18,19)20)7-11(17)13(12)22(2)15(24)10-5-4-6-21-14(10)23/h4-8H,3H2,1-2H3
InChIKey
POYPRRVGCSBGMN-UHFFFAOYSA-N
Compound name
7-bromo-11-ethyl-6-methyl-9-(trifluoromethyl)pyrido[3,2-c][1,5]benzodiazepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

399.0194 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.02668 178.8
[M+Na]+ 422.00862 192.5
[M-H]- 398.01212 181.6
[M+NH4]+ 417.05322 192.4
[M+K]+ 437.98256 183.5
[M+H-H2O]+ 382.01666 174.9
[M+HCOO]- 444.01760 189.1
[M+CH3COO]- 458.03325 219.4
[M+Na-2H]- 419.99407 183.8
[M]+ 399.01885 192.9
[M]- 399.01995 192.9
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

No patent data available for this compound.