CID 27661

Isosorbide mononitrate

Structural Information

Molecular Formula
C6H9NO6
SMILES
C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)O[N+](=O)[O-])O
InChI
InChI=1S/C6H9NO6/c8-3-1-11-6-4(13-7(9)10)2-12-5(3)6/h3-6,8H,1-2H2/t3-,4+,5+,6+/m0/s1
InChIKey
YWXYYJSYQOXTPL-SLPGGIOYSA-N
Compound name
[(3S,3aR,6R,6aS)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1478
References

53703
Patents

191.04298 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.05026 134.3
[M+Na]+ 214.03220 142.5
[M+NH4]+ 209.07680 141.4
[M+K]+ 230.00614 146.8
[M-H]- 190.03570 137.0
[M+Na-2H]- 212.01765 134.0
[M]+ 191.04243 135.7
[M]- 191.04353 135.7
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