CID 466503

11-cyclopropyl-4-(trifluoromethyl)-5h-dipyrido[[?],[?]][1,4]diazepin-6-one

Structural Information

Molecular Formula
C15H11F3N4O
SMILES
C1CC1N2C3=C(C=CC=N3)C(=O)NC4=C(C=CN=C42)C(F)(F)F
InChI
InChI=1S/C15H11F3N4O/c16-15(17,18)10-5-7-20-13-11(10)21-14(23)9-2-1-6-19-12(9)22(13)8-3-4-8/h1-2,5-8H,3-4H2,(H,21,23)
InChIKey
NWEZZODHDDTEQB-UHFFFAOYSA-N
Compound name
2-cyclopropyl-7-(trifluoromethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.0885 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.09578 172.6
[M+Na]+ 343.07772 183.8
[M-H]- 319.08122 172.8
[M+NH4]+ 338.12232 178.2
[M+K]+ 359.05166 179.4
[M+H-H2O]+ 303.08576 160.5
[M+HCOO]- 365.08670 182.8
[M+CH3COO]- 379.10235 180.6
[M+Na-2H]- 341.06317 177.6
[M]+ 320.08795 167.6
[M]- 320.08905 167.6
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.