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

4
Patents

311.1634 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.17068 177.2
[M+Na]+ 334.15262 184.1
[M-H]- 310.15612 182.4
[M+NH4]+ 329.19722 188.7
[M+K]+ 350.12656 178.4
[M+H-H2O]+ 294.16066 171.9
[M+HCOO]- 356.16160 190.2
[M+CH3COO]- 370.17725 199.6
[M+Na-2H]- 332.13807 181.0
[M]+ 311.16285 171.5
[M]- 311.16395 171.5
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