CID 6883

Isosorbide dinitrate

Structural Information

Molecular Formula
C6H8N2O8
SMILES
C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])O[N+](=O)[O-]
InChI
InChI=1S/C6H8N2O8/c9-7(10)15-3-1-13-6-4(16-8(11)12)2-14-5(3)6/h3-6H,1-2H2/t3-,4+,5-,6-/m1/s1
InChIKey
MOYKHGMNXAOIAT-JGWLITMVSA-N
Compound name
[(3S,3aS,6R,6aS)-3-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

3972
References

42831
Patents

236.02806 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.03534 148.3
[M+Na]+ 259.01728 152.5
[M-H]- 235.02078 153.5
[M+NH4]+ 254.06188 164.7
[M+K]+ 274.99122 147.2
[M+H-H2O]+ 219.02532 152.7
[M+HCOO]- 281.02626 170.4
[M+CH3COO]- 295.04191 177.0
[M+Na-2H]- 257.00273 158.3
[M]+ 236.02751 147.2
[M]- 236.02861 147.2
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.