CID 3072801

11,14-dioxo-12,13,14,14a-tetrahydro-9h-(1,4)diazepino(7,1-c)pyrrolo(1,2-a)(1,4)benzodiazepine

Structural Information

Molecular Formula
C16H15N3O2
SMILES
C1C2C3=CC=CN3C4=CC=CC=C4CN2C(=O)CNC1=O
InChI
InChI=1S/C16H15N3O2/c20-15-8-14-13-6-3-7-18(13)12-5-2-1-4-11(12)10-19(14)16(21)9-17-15/h1-7,14H,8-10H2,(H,17,20)
InChIKey
LXQFMYJYZUWLIF-UHFFFAOYSA-N
Compound name
6,14,17-triazatetracyclo[12.5.0.02,6.07,12]nonadeca-2,4,7,9,11-pentaene-15,18-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

281.11642 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.12370 170.2
[M+Na]+ 304.10564 180.2
[M-H]- 280.10914 175.2
[M+NH4]+ 299.15024 184.1
[M+K]+ 320.07958 176.8
[M+H-H2O]+ 264.11368 163.8
[M+HCOO]- 326.11462 182.6
[M+CH3COO]- 340.13027 179.2
[M+Na-2H]- 302.09109 173.0
[M]+ 281.11587 164.3
[M]- 281.11697 164.3
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

No patent data available for this compound.