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

literature stripe

Patent stripe

patents stripe