CID 27274

4,4,4-trinitrobutyric acid cyclopentyl ester

Structural Information

Molecular Formula
C9H13N3O8
SMILES
C1CCC(C1)OC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C9H13N3O8/c13-8(20-7-3-1-2-4-7)5-6-9(10(14)15,11(16)17)12(18)19/h7H,1-6H2
InChIKey
XGCNTIKFYWHBCB-UHFFFAOYSA-N
Compound name
cyclopentyl 4,4,4-trinitrobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.07025 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.07753 180.8
[M+Na]+ 314.05947 189.7
[M-H]- 290.06297 186.1
[M+NH4]+ 309.10407 190.4
[M+K]+ 330.03341 184.6
[M+H-H2O]+ 274.06751 161.4
[M+HCOO]- 336.06845 198.6
[M+CH3COO]- 350.08410 182.8
[M+Na-2H]- 312.04492 177.2
[M]+ 291.06970 174.0
[M]- 291.07080 174.0
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.