CID 20040

2,6-dinitro-4-octylphenol

Structural Information

Molecular Formula
C14H20N2O5
SMILES
CCCCCCCCC1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-]
InChI
InChI=1S/C14H20N2O5/c1-2-3-4-5-6-7-8-11-9-12(15(18)19)14(17)13(10-11)16(20)21/h9-10,17H,2-8H2,1H3
InChIKey
NYGISSDEOKKXOE-UHFFFAOYSA-N
Compound name
2,6-dinitro-4-octylphenol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

7
Patents

296.1372 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.14448 171.6
[M+Na]+ 319.12642 176.2
[M-H]- 295.12992 173.5
[M+NH4]+ 314.17102 184.5
[M+K]+ 335.10036 165.2
[M+H-H2O]+ 279.13446 173.6
[M+HCOO]- 341.13540 194.5
[M+CH3COO]- 355.15105 192.8
[M+Na-2H]- 317.11187 176.5
[M]+ 296.13665 171.2
[M]- 296.13775 171.2
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.