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

17
Patents

322.13174 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.13902 175.3
[M+Na]+ 345.12096 184.2
[M-H]- 321.12446 183.6
[M+NH4]+ 340.16556 188.9
[M+K]+ 361.09490 183.8
[M+H-H2O]+ 305.12900 167.3
[M+HCOO]- 367.12994 192.2
[M+CH3COO]- 381.14559 186.3
[M+Na-2H]- 343.10641 178.2
[M]+ 322.13119 175.5
[M]- 322.13229 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