CID 27273

4,4,4-trinitrobutyric acid butyl ester

Structural Information

Molecular Formula
C8H13N3O8
SMILES
CCCCOC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H13N3O8/c1-2-3-6-19-7(12)4-5-8(9(13)14,10(15)16)11(17)18/h2-6H2,1H3
InChIKey
OVUDLTAYTMGYMP-UHFFFAOYSA-N
Compound name
butyl 4,4,4-trinitrobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.07025 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.07753 182.3
[M+Na]+ 302.05947 188.1
[M-H]- 278.06297 187.0
[M+NH4]+ 297.10407 191.3
[M+K]+ 318.03341 186.0
[M+H-H2O]+ 262.06751 161.3
[M+HCOO]- 324.06845 196.3
[M+CH3COO]- 338.08410 183.4
[M+Na-2H]- 300.04492 178.5
[M]+ 279.06970 174.9
[M]- 279.07080 174.9
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

No patent data available for this compound.