CID 23746

Inositol hexanitrate

Structural Information

Molecular Formula
C6H6N6O18
SMILES
C1(C(C(C(C(C1O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]
InChI
InChI=1S/C6H6N6O18/c13-7(14)25-1-2(26-8(15)16)4(28-10(19)20)6(30-12(23)24)5(29-11(21)22)3(1)27-9(17)18/h1-6H
InChIKey
VAASRZPDHFMMMC-UHFFFAOYSA-N
Compound name
(2,3,4,5,6-pentanitrooxycyclohexyl) nitrate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

41
References

76
Patents

449.97385 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.98113 206.9
[M+Na]+ 472.96307 207.5
[M-H]- 448.96657 206.9
[M+NH4]+ 468.00767 207.6
[M+K]+ 488.93701 208.7
[M+H-H2O]+ 432.97111 207.6
[M+HCOO]- 494.97205 209.3
[M+CH3COO]- 508.98770 205.4
[M+Na-2H]- 470.94852 212.0
[M]+ 449.97330 207.8
[M]- 449.97440 207.8
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