CID 3072792

12,13,14,14a-tetrahydro-13-acetyl-9h,11h-pyrazino(2,1-c)pyrrolo(1,2-a)(1,4)benzodiazepine

Structural Information

Molecular Formula
C17H19N3O
SMILES
CC(=O)N1CCN2CC3=CC=CC=C3N4C=CC=C4C2C1
InChI
InChI=1S/C17H19N3O/c1-13(21)18-9-10-19-11-14-5-2-3-6-15(14)20-8-4-7-16(20)17(19)12-18/h2-8,17H,9-12H2,1H3
InChIKey
OWRYBWKQSCBURD-UHFFFAOYSA-N
Compound name
1-(2,9,12-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,14,16-pentaen-9-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

281.1528 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.16008 165.6
[M+Na]+ 304.14202 173.0
[M-H]- 280.14552 169.0
[M+NH4]+ 299.18662 181.5
[M+K]+ 320.11596 170.4
[M+H-H2O]+ 264.15006 157.0
[M+HCOO]- 326.15100 178.8
[M+CH3COO]- 340.16665 175.5
[M+Na-2H]- 302.12747 168.9
[M]+ 281.15225 161.0
[M]- 281.15335 161.0
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.