CID 25430

2-methyl-2-propylpropane-1,3-diyl dinitrate

Structural Information

Molecular Formula
C7H14N2O6
SMILES
CCCC(C)(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChI
InChI=1S/C7H14N2O6/c1-3-4-7(2,5-14-8(10)11)6-15-9(12)13/h3-6H2,1-2H3
InChIKey
BLJBDLGFKNXUCB-UHFFFAOYSA-N
Compound name
[2-methyl-2-(nitrooxymethyl)pentyl] nitrate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

84
Patents

222.08519 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.092466 170.5
[M+Na]+ 245.074408 177.6
[M-H]- 221.077914 170.5
[M+NH4]+ 240.119013 175.9
[M+K]+ 261.048348 172.3
[M+H-H2O]+ 205.082450 153.3
[M+HCOO]- 267.083391 189.4
[M+CH3COO]- 281.099041 178.3
[M+Na-2H]- 243.059856 166.0
[M]+ 222.08464142 167.9
[M]- 222.08573858 167.9
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

patents stripe