CID 81333

Ethyl 4,4-dinitropentanoate

Structural Information

Molecular Formula
C7H12N2O6
SMILES
CCOC(=O)CCC(C)([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H12N2O6/c1-3-15-6(10)4-5-7(2,8(11)12)9(13)14/h3-5H2,1-2H3
InChIKey
GERAAQRTSQGECN-UHFFFAOYSA-N
Compound name
ethyl 4,4-dinitropentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

220.06953 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.076806 165.5
[M+Na]+ 243.058748 173.6
[M-H]- 219.062254 167.5
[M+NH4]+ 238.103353 172.6
[M+K]+ 259.032688 168.4
[M+H-H2O]+ 203.066790 151.5
[M+HCOO]- 265.067731 182.8
[M+CH3COO]- 279.083381 176.9
[M+Na-2H]- 241.044196 162.3
[M]+ 220.06898142 162.8
[M]- 220.07007858 162.8
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