CID 73334944

Diazepinone derivative 1

Structural Information

Molecular Formula
C19H18N2O3
SMILES
CC1=CC=C(O1)C2=NCC(=O)N3CCC4=C(C3=C2)C=CC=C4OC
InChI
InChI=1S/C19H18N2O3/c1-12-6-7-18(24-12)15-10-16-13-4-3-5-17(23-2)14(13)8-9-21(16)19(22)11-20-15/h3-7,10H,8-9,11H2,1-2H3
InChIKey
JTMQTEDUASKITJ-UHFFFAOYSA-N
Compound name
9-methoxy-2-(5-methylfuran-2-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

18
Patents

322.13174 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.139016 175.3
[M+Na]+ 345.120958 184.2
[M-H]- 321.124464 183.6
[M+NH4]+ 340.165563 188.9
[M+K]+ 361.094898 183.8
[M+H-H2O]+ 305.129000 167.3
[M+HCOO]- 367.129941 192.2
[M+CH3COO]- 381.145591 186.3
[M+Na-2H]- 343.106406 178.2
[M]+ 322.13119142 175.5
[M]- 322.13228858 175.5
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