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

0
Patents

252.07462 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.08190 156.0
[M+Na]+ 275.06384 160.3
[M-H]- 251.06734 161.2
[M+NH4]+ 270.10844 171.5
[M+K]+ 291.03778 149.9
[M+H-H2O]+ 235.07188 158.5
[M+HCOO]- 297.07282 179.0
[M+CH3COO]- 311.08847 180.3
[M+Na-2H]- 273.04929 161.4
[M]+ 252.07407 149.8
[M]- 252.07517 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