CID 463555

Dipyridodiazepinone deriv. 35

Structural Information

Molecular Formula
C14H14N4O2
SMILES
CCN1C2=C(C=CC(=O)N2)N(C(=O)C3=C1N=CC=C3)C
InChI
InChI=1S/C14H14N4O2/c1-3-18-12-9(5-4-8-15-12)14(20)17(2)10-6-7-11(19)16-13(10)18/h4-8H,3H2,1-2H3,(H,16,19)
InChIKey
UNWHFJBOCIEQSJ-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaene-5,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

270.11166 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.11894 162.6
[M+Na]+ 293.10088 173.5
[M-H]- 269.10438 163.8
[M+NH4]+ 288.14548 175.0
[M+K]+ 309.07482 171.9
[M+H-H2O]+ 253.10892 153.1
[M+HCOO]- 315.10986 177.3
[M+CH3COO]- 329.12551 173.1
[M+Na-2H]- 291.08633 168.8
[M]+ 270.11111 161.0
[M]- 270.11221 161.0
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.