CID 73335827

Diazepinone derivative 5

Structural Information

Molecular Formula
C20H21N5O
SMILES
CC1=NN(C=N1)C2=NCC(=O)N3CCC4=C(C=CC=C4C3=C2)C5CCC5
InChI
InChI=1S/C20H21N5O/c1-13-22-12-25(23-13)19-10-18-17-7-3-6-15(14-4-2-5-14)16(17)8-9-24(18)20(26)11-21-19/h3,6-7,10,12,14H,2,4-5,8-9,11H2,1H3
InChIKey
DDWMQMPXDUENHH-UHFFFAOYSA-N
Compound name
9-cyclobutyl-2-(3-methyl-1,2,4-triazol-1-yl)-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

347.17462 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.18190 186.3
[M+Na]+ 370.16384 194.1
[M-H]- 346.16734 192.1
[M+NH4]+ 365.20844 190.2
[M+K]+ 386.13778 192.4
[M+H-H2O]+ 330.17188 169.8
[M+HCOO]- 392.17282 197.8
[M+CH3COO]- 406.18847 194.1
[M+Na-2H]- 368.14929 186.7
[M]+ 347.17407 190.2
[M]- 347.17517 190.2
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