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

8
Patents

295.16846 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.175736 170.7
[M+Na]+ 318.157678 178.5
[M-H]- 294.161184 176.9
[M+NH4]+ 313.202283 183.9
[M+K]+ 334.131618 177.0
[M+H-H2O]+ 278.165720 161.1
[M+HCOO]- 340.166661 184.8
[M+CH3COO]- 354.182311 180.8
[M+Na-2H]- 316.143126 173.4
[M]+ 295.16791142 167.3
[M]- 295.16900858 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