CID 218078

2-cyclopentyl-4,6-dinitrophenol

Structural Information

Molecular Formula
C11H12N2O5
SMILES
C1CCC(C1)C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])O
InChI
InChI=1S/C11H12N2O5/c14-11-9(7-3-1-2-4-7)5-8(12(15)16)6-10(11)13(17)18/h5-7,14H,1-4H2
InChIKey
SKWKDUKOICDBOC-UHFFFAOYSA-N
Compound name
2-cyclopentyl-4,6-dinitrophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

252.07462 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.081896 156.0
[M+Na]+ 275.063838 160.3
[M-H]- 251.067344 161.2
[M+NH4]+ 270.108443 171.5
[M+K]+ 291.037778 149.9
[M+H-H2O]+ 235.071880 158.5
[M+HCOO]- 297.072821 179.0
[M+CH3COO]- 311.088471 180.3
[M+Na-2H]- 273.049286 161.4
[M]+ 252.07407142 149.8
[M]- 252.07516858 149.8
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

patents stripe