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]+ 529.02808 216.5
[M+Na]+ 551.01002 217.1
[M-H]- 527.01352 216.5
[M+NH4]+ 546.05462 217.1
[M+K]+ 566.98396 218.1
[M+H-H2O]+ 511.01806 217.0
[M+HCOO]- 573.01900 218.6
[M+CH3COO]- 587.03465 215.6
[M+Na-2H]- 548.99547 220.7
[M]+ 528.02025 217.2
[M]- 528.02135 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.