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
7
Annotation Hits

1482
References

58309
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 135.1
[M+Na]+ 214.03220 141.2
[M-H]- 190.03570 139.4
[M+NH4]+ 209.07680 154.7
[M+K]+ 230.00614 139.2
[M+H-H2O]+ 174.04024 136.1
[M+HCOO]- 236.04118 155.9
[M+CH3COO]- 250.05683 171.0
[M+Na-2H]- 212.01765 142.7
[M]+ 191.04243 134.4
[M]- 191.04353 134.4
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.