CID 27271

4,4,4-trinitrobutyric acid ethyl ester

Structural Information

Molecular Formula
C6H9N3O8
SMILES
CCOC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H9N3O8/c1-2-17-5(10)3-4-6(7(11)12,8(13)14)9(15)16/h2-4H2,1H3
InChIKey
FUAMTTZWZQPBFS-UHFFFAOYSA-N
Compound name
ethyl 4,4,4-trinitrobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

251.03897 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.04625 174.7
[M+Na]+ 274.02819 181.0
[M-H]- 250.03169 180.0
[M+NH4]+ 269.07279 183.8
[M+K]+ 290.00213 178.1
[M+H-H2O]+ 234.03623 154.0
[M+HCOO]- 296.03717 189.5
[M+CH3COO]- 310.05282 177.8
[M+Na-2H]- 272.01364 171.9
[M]+ 251.03842 167.8
[M]- 251.03952 167.8
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