CID 463144

Dipyridodiazepinone deriv. 15

Structural Information

Molecular Formula
C14H13ClN4O
SMILES
CCN1C2=C(C=CC=N2)C(=O)NC3=C1N=C(C=C3C)Cl
InChI
InChI=1S/C14H13ClN4O/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
CXJPWCNKFIWDQB-UHFFFAOYSA-N
Compound name
5-chloro-2-ethyl-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

12
Patents

288.0778 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.08508 164.3
[M+Na]+ 311.06702 176.4
[M-H]- 287.07052 164.9
[M+NH4]+ 306.11162 177.1
[M+K]+ 327.04096 173.5
[M+H-H2O]+ 271.07506 154.5
[M+HCOO]- 333.07600 174.4
[M+CH3COO]- 347.09165 174.6
[M+Na-2H]- 309.05247 170.2
[M]+ 288.07725 163.8
[M]- 288.07835 163.8
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