CID 3073572

1h-1,4-diazepine, hexahydro-1,4-bis(methylfurazanyl)-, n(sup 1),n(sup 4)-dioxide

Structural Information

Molecular Formula
C11H16N6O4
SMILES
CC1=C(NON1O)N2CC=CN(C=C2)C3=C(N(ON3)O)C
InChI
InChI=1S/C11H16N6O4/c1-8-10(12-20-16(8)18)14-4-3-5-15(7-6-14)11-9(2)17(19)21-13-11/h3-4,6-7,12-13,18-19H,5H2,1-2H3
InChIKey
BPGUPYOPMIBBPM-UHFFFAOYSA-N
Compound name
5-hydroxy-3-[1-(5-hydroxy-4-methyl-2H-1,2,5-oxadiazol-3-yl)-5H-1,4-diazepin-4-yl]-4-methyl-2H-1,2,5-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.1233 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.13058 173.0
[M+Na]+ 319.11252 180.8
[M+NH4]+ 314.15712 175.0
[M+K]+ 335.08646 184.3
[M-H]- 295.11602 173.3
[M+Na-2H]- 317.09797 173.4
[M]+ 296.12275 173.7
[M]- 296.12385 173.7
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.