CID 76423

Trimethylolethane trinitrate

Structural Information

Molecular Formula
C5H9N3O9
SMILES
CC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChI
InChI=1S/C5H9N3O9/c1-5(2-15-6(9)10,3-16-7(11)12)4-17-8(13)14/h2-4H2,1H3
InChIKey
IPPYBNCEPZCLNI-UHFFFAOYSA-N
Compound name
[2-methyl-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

1453
Patents

255.03387 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.041146 177.6
[M+Na]+ 278.023088 182.7
[M-H]- 254.026594 181.9
[M+NH4]+ 273.067693 185.7
[M+K]+ 293.997028 179.2
[M+H-H2O]+ 238.031130 156.6
[M+HCOO]- 300.032071 194.0
[M+CH3COO]- 314.047721 178.5
[M+Na-2H]- 276.008536 173.7
[M]+ 255.03332142 170.7
[M]- 255.03441858 170.7
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