CID 24834617

Benzenehexamethanol, hexanitrate

Structural Information

Molecular Formula
C12H12N6O18
SMILES
C(C1=C(C(=C(C(=C1CO[N+](=O)[O-])CO[N+](=O)[O-])CO[N+](=O)[O-])CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-]
InChI
InChI=1S/C12H12N6O18/c19-13(20)31-1-7-8(2-32-14(21)22)10(4-34-16(25)26)12(6-36-18(29)30)11(5-35-17(27)28)9(7)3-33-15(23)24/h1-6H2
InChIKey
FCPCIAHTKGTSPH-UHFFFAOYSA-N
Compound name
[2,3,4,5,6-pentakis(nitrooxymethyl)phenyl]methyl nitrate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.0208 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.028076 216.5
[M+Na]+ 551.010018 217.1
[M-H]- 527.013524 216.5
[M+NH4]+ 546.054623 217.1
[M+K]+ 566.983958 218.1
[M+H-H2O]+ 511.018060 217.0
[M+HCOO]- 573.019001 218.6
[M+CH3COO]- 587.034651 215.6
[M+Na-2H]- 548.995466 220.7
[M]+ 528.02025142 217.2
[M]- 528.02134858 217.2
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.