CID 25601

13012-99-2

Structural Information

Molecular Formula
C8H13N3O8
SMILES
CCC(C)OC(=O)CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H13N3O8/c1-3-6(2)19-7(12)4-5-8(9(13)14,10(15)16)11(17)18/h6H,3-5H2,1-2H3
InChIKey
SAQOAZNTNYHGLK-UHFFFAOYSA-N
Compound name
butan-2-yl 4,4,4-trinitrobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.07025 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.07753 179.5
[M+Na]+ 302.05947 185.6
[M-H]- 278.06297 185.4
[M+NH4]+ 297.10407 189.8
[M+K]+ 318.03341 184.1
[M+H-H2O]+ 262.06751 159.0
[M+HCOO]- 324.06845 191.2
[M+CH3COO]- 338.08410 183.8
[M+Na-2H]- 300.04492 176.5
[M]+ 279.06970 172.2
[M]- 279.07080 172.2
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.