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 180.2
[M+Na]+ 350.14752 186.8
[M-H]- 326.15102 185.5
[M+NH4]+ 345.19212 191.0
[M+K]+ 366.12146 181.9
[M+H-H2O]+ 310.15556 174.8
[M+HCOO]- 372.15650 193.4
[M+CH3COO]- 386.17215 201.6
[M+Na-2H]- 348.13297 184.2
[M]+ 327.15775 175.8
[M]- 327.15885 175.8
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.