CID 49767499

2-chloro-8-(chloromethyl)-11-ethyl-5h-dipyrido[[?],[?]][1,4]diazepin-6-one

Structural Information

Molecular Formula
C14H12Cl2N4O
SMILES
CCN1C2=C(C=CC(=N2)Cl)NC(=O)C3=C1N=CC(=C3)CCl
InChI
InChI=1S/C14H12Cl2N4O/c1-2-20-12-9(5-8(6-15)7-17-12)14(21)18-10-3-4-11(16)19-13(10)20/h3-5,7H,2,6H2,1H3,(H,18,21)
InChIKey
DVDIYIAZPUDQOC-UHFFFAOYSA-N
Compound name
5-chloro-13-(chloromethyl)-2-ethyl-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

0
References

0
Patents

322.03882 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.04610 167.6
[M+Na]+ 345.02804 180.6
[M-H]- 321.03154 167.2
[M+NH4]+ 340.07264 179.6
[M+K]+ 361.00198 177.0
[M+H-H2O]+ 305.03608 157.4
[M+HCOO]- 367.03702 173.0
[M+CH3COO]- 381.05267 177.3
[M+Na-2H]- 343.01349 172.9
[M]+ 322.03827 167.9
[M]- 322.03937 167.9
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.