CID 3071257

Pyrazino(1,2-a)(1,4)benzodiazepine, 1,2,3,4,4a,5-hexahydro-3,9-dimethyl-7-(2-furanyl)-, 6-oxide

Structural Information

Molecular Formula

C₁₈H₂₁N₃O₂

SMILES

CC1=CC2=C(C=C1)N3CCN(CC3C[N+](=C2C4=CC=CO4)[O-])C

InChI

InChI=1S/C18H21N3O2/c1-13-5-6-16-15(10-13)18(17-4-3-9-23-17)21(22)12-14-11-19(2)7-8-20(14)16/h3-6,9-10,14H,7-8,11-12H2,1-2H3

InChIKey

ROPAWAZLCYHTMA-UHFFFAOYSA-N

Compound name

7-(furan-2-yl)-3,9-dimethyl-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: 5
Patents: 311.1634 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	312.170676	177.2
[M+Na]+	334.152618	184.1
[M-H]-	310.156124	182.4
[M+NH4]+	329.197223	188.7
[M+K]+	350.126558	178.4
[M+H-H2O]+	294.160660	171.9
[M+HCOO]-	356.161601	190.2
[M+CH3COO]-	370.177251	199.6
[M+Na-2H]-	332.138066	181.0
[M]+	311.16285142	171.5
[M]-	311.16394858	171.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe