CID 17006

2411-01-0

Structural Information

Molecular Formula
C18H25ClN2O6
SMILES
CCCCCCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C(CC)Cl
InChI
InChI=1S/C18H25ClN2O6/c1-4-6-7-8-9-12(3)14-10-13(20(23)24)11-16(21(25)26)17(14)27-18(22)15(19)5-2/h10-12,15H,4-9H2,1-3H3
InChIKey
FQHWVRPELKNIHV-UHFFFAOYSA-N
Compound name
(2,4-dinitro-6-octan-2-ylphenyl) 2-chlorobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.1401 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.14738 193.1
[M+Na]+ 423.12932 198.5
[M+NH4]+ 418.17392 201.1
[M+K]+ 439.10326 206.6
[M-H]- 399.13282 188.5
[M+Na-2H]- 421.11477 188.7
[M]+ 400.13955 194.5
[M]- 400.14065 194.5
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.