CID 3072790

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

Structural Information

Molecular Formula
C17H21N3
SMILES
CCN1CCN2CC3=CC=CC=C3N4C=CC=C4C2C1
InChI
InChI=1S/C17H21N3/c1-2-18-10-11-19-12-14-6-3-4-7-15(14)20-9-5-8-16(20)17(19)13-18/h3-9,17H,2,10-13H2,1H3
InChIKey
USPIWAACHJFJKD-UHFFFAOYSA-N
Compound name
9-ethyl-2,9,12-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,14,16-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

267.17355 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.180826 163.5
[M+Na]+ 290.162768 171.0
[M-H]- 266.166274 166.7
[M+NH4]+ 285.207373 180.1
[M+K]+ 306.136708 167.6
[M+H-H2O]+ 250.170810 154.6
[M+HCOO]- 312.171751 177.2
[M+CH3COO]- 326.187401 173.5
[M+Na-2H]- 288.148216 167.6
[M]+ 267.17300142 158.8
[M]- 267.17409858 158.8
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.