CID 3071255

1,2,3,4,4a,5-hexahydro-3,9-dimethyl-7-(2-furanyl)pyrazino(1,2-a)(1,4)benzodiazepine

Structural Information

Molecular Formula
C18H21N3O
SMILES
CC1=CC2=C(C=C1)N3CCN(CC3CN=C2C4=CC=CO4)C
InChI
InChI=1S/C18H21N3O/c1-13-5-6-16-15(10-13)18(17-4-3-9-22-17)19-11-14-12-20(2)7-8-21(14)16/h3-6,9-10,14H,7-8,11-12H2,1-2H3
InChIKey
WBIRLFIFXNRGMN-UHFFFAOYSA-N
Compound name
7-(furan-2-yl)-3,9-dimethyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

295.16846 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.17574 170.7
[M+Na]+ 318.15768 178.5
[M-H]- 294.16118 176.9
[M+NH4]+ 313.20228 183.9
[M+K]+ 334.13162 177.0
[M+H-H2O]+ 278.16572 161.1
[M+HCOO]- 340.16666 184.8
[M+CH3COO]- 354.18231 180.8
[M+Na-2H]- 316.14313 173.4
[M]+ 295.16791 167.3
[M]- 295.16901 167.3
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