CID 463142

Dipyridodiazepinone deriv. 13

Structural Information

Molecular Formula
C14H13FN4O
SMILES
CCN1C2=C(C=CC=N2)C(=O)NC3=C1N=C(C=C3C)F
InChI
InChI=1S/C14H13FN4O/c1-3-19-12-9(5-4-6-16-12)14(20)18-11-8(2)7-10(15)17-13(11)19/h4-7H,3H2,1-2H3,(H,18,20)
InChIKey
UPRAQJJHHIYMOB-UHFFFAOYSA-N
Compound name
2-ethyl-5-fluoro-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

272.10733 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.11461 161.2
[M+Na]+ 295.09655 172.2
[M-H]- 271.10005 161.1
[M+NH4]+ 290.14115 173.7
[M+K]+ 311.07049 170.0
[M+H-H2O]+ 255.10459 151.0
[M+HCOO]- 317.10553 174.7
[M+CH3COO]- 331.12118 171.4
[M+Na-2H]- 293.08200 167.0
[M]+ 272.10678 158.1
[M]- 272.10788 158.1
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.