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

3970
References

41245
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

literature stripe

Patent stripe

patents stripe