CID 10590320

Schembl6959913

Structural Information

Molecular Formula
C15H13FN4O2
SMILES
CCN1C2=C(C=CC(=N2)F)N(C(=O)C3=C1N=CC(=C3)C=O)C
InChI
InChI=1S/C15H13FN4O2/c1-3-20-13-10(6-9(8-21)7-17-13)15(22)19(2)11-4-5-12(16)18-14(11)20/h4-8H,3H2,1-2H3
InChIKey
AOLYWLGRCIOCSE-UHFFFAOYSA-N
Compound name
2-ethyl-5-fluoro-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

300.10226 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.10954 167.4
[M+Na]+ 323.09148 179.2
[M-H]- 299.09498 168.8
[M+NH4]+ 318.13608 179.5
[M+K]+ 339.06542 177.8
[M+H-H2O]+ 283.09952 156.8
[M+HCOO]- 345.10046 182.2
[M+CH3COO]- 359.11611 178.0
[M+Na-2H]- 321.07693 172.4
[M]+ 300.10171 167.3
[M]- 300.10281 167.3
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

patents stripe