CID 66261

Propatyl nitrate

Structural Information

Molecular Formula
C6H11N3O9
SMILES
CCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChI
InChI=1S/C6H11N3O9/c1-2-6(3-16-7(10)11,4-17-8(12)13)5-18-9(14)15/h2-5H2,1H3
InChIKey
YZZCJYJBCUJISI-UHFFFAOYSA-N
Compound name
2,2-bis(nitrooxymethyl)butyl nitrate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

5
References

5573
Patents

269.04953 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.056806 181.5
[M+Na]+ 292.038748 186.3
[M-H]- 268.042254 185.4
[M+NH4]+ 287.083353 189.4
[M+K]+ 308.012688 183.2
[M+H-H2O]+ 252.046790 160.3
[M+HCOO]- 314.047731 197.4
[M+CH3COO]- 328.063381 181.3
[M+Na-2H]- 290.024196 177.1
[M]+ 269.04898142 174.3
[M]- 269.05007858 174.3
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