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 169.7
[M+Na]+ 319.11252 176.8
[M-H]- 295.11602 170.7
[M+NH4]+ 314.15712 174.5
[M+K]+ 335.08646 177.6
[M+H-H2O]+ 279.12056 156.8
[M+HCOO]- 341.12150 178.2
[M+CH3COO]- 355.13715 177.3
[M+Na-2H]- 317.09797 166.9
[M]+ 296.12275 164.1
[M]- 296.12385 164.1
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.