CID 3071258

87566-64-1

Structural Information

Molecular Formula
C18H21N3O3
SMILES
CN1CCN2C(C1)C[N+](=C(C3=C2C=C(C=C3)OC)C4=CC=CO4)[O-]
InChI
InChI=1S/C18H21N3O3/c1-19-7-8-20-13(11-19)12-21(22)18(17-4-3-9-24-17)15-6-5-14(23-2)10-16(15)20/h3-6,9-10,13H,7-8,11-12H2,1-2H3
InChIKey
TXTRPWLPNPBQKR-UHFFFAOYSA-N
Compound name
7-(furan-2-yl)-10-methoxy-3-methyl-6-oxido-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a][1,4]benzodiazepin-6-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.1583 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.16558 183.2
[M+Na]+ 350.14752 196.3
[M+NH4]+ 345.19212 190.2
[M+K]+ 366.12146 194.0
[M-H]- 326.15102 187.9
[M+Na-2H]- 348.13297 186.4
[M]+ 327.15775 186.4
[M]- 327.15885 186.4
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

No patent data available for this compound.