CID 25602

4,4,4-trinitrobutyric acid tert-butyl ester

Structural Information

Molecular Formula
C8H13N3O8
SMILES
CC(C)(C)OC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H13N3O8/c1-7(2,3)19-6(12)4-5-8(9(13)14,10(15)16)11(17)18/h4-5H2,1-3H3
InChIKey
GSUBLWBKEJUNBQ-UHFFFAOYSA-N
Compound name
tert-butyl 4,4,4-trinitrobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.07025 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.07753 180.7
[M+Na]+ 302.05947 186.5
[M-H]- 278.06297 187.9
[M+NH4]+ 297.10407 191.0
[M+K]+ 318.03341 185.5
[M+H-H2O]+ 262.06751 158.2
[M+HCOO]- 324.06845 195.4
[M+CH3COO]- 338.08410 182.6
[M+Na-2H]- 300.04492 177.4
[M]+ 279.06970 174.6
[M]- 279.07080 174.6
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.